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

Systemtic Name: (2S)-5-[bis(azanyl)methylideneamino]-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-5,14-bis(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]pentanoic acid Openeye Name: (2S)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxo-octanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,8-dioxooctyl]amino]pentanoic acid IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid Traditional Name: (2S)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-keto-octanoyl]amino]-5-guanidino-valeric acid Formula: C38H58N4O9 MolecularWeight: 714.88852

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t25-,26+,27-,28+,29-,35+,36+,37-,38-/m0/s1