(2R)-2-[[(2S)-2-[2-[(2R,3S,4R,5R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-N'-[(2S)-4-[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-oxidanylidene-butan-2-yl]pentanediamide

Systemtic Name: (2R)-2-[[(2S)-2-[2-[(2R,3S,4R,5R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-N'-[(2S)-4-[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-oxidanylidene-butan-2-yl]pentanediamide Openeye Name: (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-N'-[(1S)-3-[(10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methyl-2-oxo-propyl]pentanediamide CAS Name: (2R)-2-[[(2S)-2-[[2-[[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-N'-[(2S)-4-[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-oxobutan-2-yl]pentanediamide IUPAC Name: (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-N'-[(2S)-4-[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-oxobutan-2-yl]pentanediamide Traditional Name: (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-N'-[(1S)-3-[(10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-keto-1-methyl-propyl]glutaramide Formula: C50H83N5O11 MolecularWeight: 930.22092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)CC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC5C(C(OC(C5O)CO)O)NC(=O)C)C)C

Isomeric SMILES

C[C@@H](C(=O)CC1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)C(C)CCCC(C)C)C)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]5[C@@H]([C@H](OC([C@@H]5NC(=O)C)O)CO)O

InChI

InChI=1S/C50H83N5O11/c1-26(2)11-10-12-27(3)35-15-16-36-34-14-13-33-23-32(19-21-49(33,8)37(34)20-22-50(35,36)9)24-39(58)28(4)52-41(59)18-17-38(45(51)61)55-46(62)29(5)53-47(63)30(6)65-44-42(54-31(7)57)48(64)66-40(25-56)43(44)60/h13,26-30,32,34-38,40,42-44,48,56,60,64H,10-12,14-25H2,1-9H3,(H2,51,61)(H,52,59)(H,53,63)(H,54,57)(H,55,62)/t27?,28-,29-,30?,32?,34?,35+,36?,37?,38+,40+,42+,43+,44+,48?,49-,50+/m0/s1