[2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (2S)-2,6-bis(azanyl)hexanoate

Systemtic Name: [2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (2S)-2,6-bis(azanyl)hexanoate Openeye Name: [2,5,7,8-tetramethyl-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]chroman-6-yl] (2S)-2,6-diaminohexanoate CAS Name: (2S)-2,6-diaminohexanoic acid [2,5,7,8-tetramethyl-2-[1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-3,4-dihydro-2H-1-benzopyran-6-yl] ester IUPAC Name: [2,5,7,8-tetramethyl-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,4-dihydrochromen-6-yl] (2S)-2,6-diaminohexanoate Traditional Name: (2S)-2,6-diaminohexanoic acid [2,5,7,8-tetramethyl-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]chroman-6-yl] ester Formula: C43H68N2O8 MolecularWeight: 741.00862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C(=C1C)OC(=O)C(CCCCN)N)C)CCC(O2)(C)OC(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C

Isomeric SMILES

CC1=C2C(=C(C(=C1C)OC(=O)[C@H](CCCCN)N)C)CCC(O2)(C)OC(=O)CCC(C)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C

InChI

InChI=1S/C43H68N2O8/c1-23(30-12-13-31-37-32(22-35(48)43(30,31)7)41(5)17-15-28(46)20-27(41)21-34(37)47)11-14-36(49)52-42(6)18-16-29-26(4)38(24(2)25(3)39(29)53-42)51-40(50)33(45)10-8-9-19-44/h23,27-28,30-35,37,46-48H,8-22,44-45H2,1-7H3/t23?,27-,28+,30+,31-,32-,33-,34+,35-,37-,41-,42?,43+/m0/s1