bis(N-ethylidene vindesine)disulfide

HCID 430502CAS 66759-69-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NCCSSCCNC(=O)C5(O)C(O)C6(CC)C=CCN7CCC8(c9cc(C%10(C(=O)OC)CC%11CN(CCc%12c%10[nH]c%10ccccc%12%10)CC(O)(CC)C%11)c(OC)cc9N(C)C58)C76)C(O)C5(CC)C=CCN6CCC43C65)C2)C1
InChIKey: VSRQTVODHBWBAZ-UHFFFAOYSA-N
分子式: C90H116N10O14S2
平均分子量: 1,626.1 g/mol

概要

synthetic vinca alkaloid derivative of vinblastine

名称と識別子

優先名称: bis(N-ethylidene vindesine)disulfide
IUPAC: methyl 17-ethyl-13-[12-ethyl-10-[2-[2-[[12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
英語名: bis(N-ethylidene vindesine)disulfide
分子式: C90H116N10O14S2
分子量: 1626.07

名称と別名

Bis-vdsBis(N-ethylidene vindesine)disulfide66759-69-1RefChem:120251Vincaleukoblastine, 3,3''-(dithiobis(2,1-ethanediyliminocarbonyl))bis(O4-deacetyl-3-de(methoxycarbonyl))-Bis(N-ethylidene vindesine)disulfide, disulfateVincaleukoblastine, 3,3''-(dithiobis(2,1-ethanediyliminocarbonyl))bis(O4-deacetyl-3-de(methoxycarbonyl)-Vincaleukoblastine, 3,3''-[dithiobis(2,1-ethanediyliminocarbonyl)]bis[O4-deacetyl-3-de(methoxycarbonyl)- (9CI)

データベース識別子

CAS: 66759-69-1
PubChem CID: 430502

物性

構造計算による物性

XLogP: 7.7
極性表面積: 352 Å²
水素結合供与体数: 10
水素結合受容体数: 22
回転可能結合数: 21
重原子数: 116
形式電荷: 0
複雑度: 3,510

物理化学的性質

比重(密度): 1.45 · 1.45±0.1 g/cm3(Predicted)
酸解離定数(Pka): 11.66 · 11.66±0.60(Predicted)