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

Systemtic Name: (2S)-5-[bis(azanyl)methylideneamino]-2-[[12-[[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-12-oxidanylidene-dodecanoyl]amino]pentanoic acid Openeye Name: (2S)-5-guanidino-2-[[12-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-12-oxo-dodecanoyl]amino]pentanoic acid CAS Name: (2S)-5-(diaminomethylideneamino)-2-[[12-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1,12-dioxododecyl]amino]pentanoic acid IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[12-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-12-oxododecanoyl]amino]pentanoic acid Traditional Name: (2S)-5-guanidino-2-[[12-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-12-keto-dodecanoyl]amino]valeric acid Formula: C42H64N4O8 MolecularWeight: 752.97956

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(C=C1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)OC(=O)CCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)CCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C42H64N4O8/c1-40-22-19-30(26-29(40)16-17-33-32(40)20-23-41(2)31(21-24-42(33,41)52)28-15-18-36(48)53-27-28)54-37(49)14-10-8-6-4-3-5-7-9-13-35(47)46-34(38(50)51)12-11-25-45-39(43)44/h15,18,26-27,30-34,52H,3-14,16-17,19-25H2,1-2H3,(H,46,47)(H,50,51)(H4,43,44,45)/t30-,31+,32-,33+,34-,40-,41+,42-/m0/s1