(2S)-5-[bis(azanyl)methylideneamino]-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-10,13-dimethyl-14,16-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoyl]amino]pentanoic acid

Systemtic Name: (2S)-5-[bis(azanyl)methylideneamino]-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-10,13-dimethyl-14,16-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoyl]amino]pentanoic acid Openeye Name: (2S)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1,4-dioxobutyl]amino]pentanoic acid IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid Traditional Name: (2S)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butanoyl]amino]-5-guanidino-valeric acid Formula: C33H50N4O9 MolecularWeight: 646.7715

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)O)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C33H50N4O9/c1-31-11-9-20(46-26(40)8-7-25(39)37-23(29(42)43)4-3-13-36-30(34)35)15-19(31)5-6-22-21(31)10-12-32(2)28(18-14-27(41)45-17-18)24(38)16-33(22,32)44/h14,19-24,28,38,44H,3-13,15-17H2,1-2H3,(H,37,39)(H,42,43)(H4,34,35,36)/t19-,20+,21+,22-,23+,24+,28+,31+,32-,33+/m1/s1