Allyl (6aS,7R,13S,14R,16R)-5-(Allyloxy)-14-cyano-8,10-dihydroxy-16-(hydroxymethyl)-9-methoxy-4-methyl-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinoline- | 182201-58-7

分子结构分类

有机化合物 - 苯类化合物 - 苯和取代衍生物

中文名称

——

中文别名

——

英文名称

Allyl (6aS,7R,13S,14R,16R)-5-(Allyloxy)-14-cyano-8,10-dihydroxy-16-(hydroxymethyl)-9-methoxy-4-methyl-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinoline-

英文别名

prop-2-enyl (1R,2S,13R,15R,16S)-15-cyano-20,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6-methyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18,20,22-hexaene-24-carboxylate

Allyl (6aS,7R,13S,14R,16R)-5-(Allyloxy)-14-cyano-8,10-dihydroxy-16-(hydroxymethyl)-9-methoxy-4-methyl-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinoline-化学式

CAS

182201-58-7

化学式

C₃₁H₃₃N₃O₉

mdl

——

分子量

591.618

InChiKey

HDTOMLAPORWIDM-SQDATOHTSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

751.7±60.0 °C(Predicted)
密度：

1.48±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

3
重原子数：

43
可旋转键数：

8
环数：

6.0
sp3杂化的碳原子比例：

0.42
拓扑面积：

154
氢给体数：

3
氢受体数：

11

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	Allyl (6aS,7R,13S,16R)-5-(allyloxy)-8,10-dihydroxy-16-(hydroxymethyl)-9-methoxy-4-methyl-14-oxo-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinoline-17-carboxylate	265134-82-5	C₃₀H₃₂N₂O₁₀	580.591
——	prop-2-enyl N-[(1R,2S)-1-cyano-3-(3,5-dihydroxy-4-methoxyphenyl)-1-[(1R,12S)-13-hydroxy-8-methyl-9-prop-2-enoxy-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2,7,9-trien-16-yl]propan-2-yl]carbamate	203922-33-2	C₃₁H₃₅N₃O₁₀	609.633
——	prop-2-enyl N-[(1R,2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-1-cyano-1-[(1R,12S)-8-methyl-13-oxo-9-prop-2-enoxy-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2,7,9-trien-16-yl]propan-2-yl]carbamate	182201-57-6	C₄₃H₆₁N₃O₁₀Si₂	836.142
——	prop-2-enyl N-[(1R,2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-1-cyano-1-[(1R,12S)-9-hydroxy-8-methyl-13-oxo-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),8-trien-16-yl]propan-2-yl]carbamate	182201-65-6	C₄₀H₅₇N₃O₁₀Si₂	796.078
——	prop-2-enyl N-[(2S)-3-(3,5-dihydroxy-4-methoxyphenyl)-1-[(1R,12S)-13-hydroxy-8-methyl-9-prop-2-enoxy-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2,7,9-trien-16-yl]-1-oxopropan-2-yl]carbamate	265134-81-4	C₃₀H₃₄N₂O₁₁	598.607
——	prop-2-enyl N-[(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-1-[(1R,12S)-13-hydroxy-8-methyl-9-prop-2-enoxy-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2,7,9-trien-16-yl]-1-oxopropan-2-yl]carbamate	265134-80-3	C₄₂H₆₂N₂O₁₁Si₂	827.132
——	prop-2-enyl N-[(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-1-[(1R,12S)-8-methyl-13-oxo-9-prop-2-enoxy-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2,7,9-trien-16-yl]-1-oxopropan-2-yl]carbamate	265134-79-0	C₄₂H₆₀N₂O₁₁Si₂	825.116
——	Allyl ((S)-3-(3,5-bis((tert-butyldimethylsilyl)oxy)-4-methoxyphenyl)-1-((7S,11R)-5-hydroxy-4-methyl-8-oxo-7,8,10,11-tetrahydro-6H-7,11-epimino[1,3]dioxolo[4',5':5,6]benzo[1,2-d]oxocin-12-yl)-1-oxopropan-2-yl)carbamate	265134-78-9	C₃₉H₅₆N₂O₁₁Si₂	785.051
——	benzyl (1R,12S)-8-methyl-13-oxo-9-phenylmethoxy-4,6,14-trioxa-16-azatetracyclo[10.3.1.02,10.03,7]hexadeca-2,7,9-triene-16-carboxylate	182201-51-0	C₂₈H₂₅NO₇	487.509
——	(7S,11R)-5-Hydroxy-4-methyl-6,7,10,11-tetrahydro-8H-7,11-epimino[1,3]dioxolo[4',5':5,6]benzo[1,2-d]oxocin-8-one	182201-52-1	C₁₃H₁₃NO₅	263.25
——	2,2-dimethoxyethyl (2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate	182201-50-9	C₃₀H₃₃NO₉	551.593

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	Allyl (6aS,7R,13S,14R,16R)-5-(allyloxy)-14-cyano-8-hydroxy-16-(hydroxymethyl)-9-methoxy-4-methyl-10-(((trifluoromethyl)sulfonyl)oxy)-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinoline-17-carboxylate	182201-66-7	C₃₂H₃₂F₃N₃O₁₁S	723.681
曲贝替定中间体	(6aS,7R,13S,14R,16R)-16-(((tert-butyldimethylsilyl)oxy)	265134-87-0	C₃₄H₄₇N₃O₇Si	637.849
——	(1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile	182201-59-8	C₄₄H₅₁N₃O₇Si	761.99
——	(6AS,7R,13S,14R,16R)-16-(((tert-butyldimethylsilyl)oxy)methyl)-14-cyano-5-hydroxy-9-methoxy-8-(methoxymethoxy)-4,17-dimethyl-6,6a,7,13,14,16-hexahydro-12H-7,13-epiminobenzo[4,5]azocino[1,2-b][1,3]dioxolo[4,5-h]isoquinolin-10-yl trifluoromethanesulfonate	265134-86-9	C₃₄H₄₄F₃N₃O₁₀SSi	771.884
——	[(1R,2S,13R,15R,16S)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6-methyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18,20,22-hexaen-20-yl] trifluoromethanesulfonate	265134-85-8	C₃₃H₄₂F₃N₃O₁₀SSi	757.857
——	[(1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,24-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18,20,22-hexaen-20-yl] trifluoromethanesulfonate	203922-35-4	C₄₄H₄₈F₃N₃O₁₀SSi	896.026
——	ecteinascidin 770	114899-80-8	C₄₀H₄₂N₄O₁₀S	770.86
他比特啶	ecteinascidin 743	114899-77-3	C₃₉H₄₃N₃O₁₁S	761.85