[(3S,5S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-azanylbutylamino)ethanoate

Systemtic Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-azanylbutylamino)ethanoate Openeye Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-aminobutylamino)acetate CAS Name: 2-(4-aminobutylamino)acetic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-aminobutylamino)acetate Traditional Name: 2-(4-aminobutylamino)acetic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C29H44N2O7 MolecularWeight: 532.66886

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC(=O)CNCCCCN)C=O)O

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CNCCCCN)C=O)O

InChI

InChI=1S/C29H44N2O7/c1-26-8-5-22-23(29(26,36)11-7-21(26)19-14-24(33)37-17-19)6-10-28(35)15-20(4-9-27(22,28)18-32)38-25(34)16-31-13-3-2-12-30/h14,18,20-23,31,35-36H,2-13,15-17,30H2,1H3/t20-,21+,22-,23+,26+,27-,28-,29-/m0/s1