4-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(E)-octadec-9-enoyl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid

Systemtic Name: 4-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(E)-octadec-9-enoyl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid Openeye Name: 4-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(E)-octadec-9-enoyl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid CAS Name: 4-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(E)-1-oxooctadec-9-enoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]butanoic acid IUPAC Name: 4-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(E)-octadec-9-enoyl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid Traditional Name: 4-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(E)-octadec-9-enoyl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butyric acid Formula: C46H77NO5 MolecularWeight: 724.10728

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(=O)NCCCC(=O)O)C)C

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCC(=O)NCCCC(=O)O)C)C

InChI

InChI=1S/C46H77NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-44(51)52-37-29-31-45(3)36(34-37)24-25-38-40-27-26-39(46(40,4)32-30-41(38)45)35(2)23-28-42(48)47-33-20-21-43(49)50/h12-13,24,35,37-41H,5-11,14-23,25-34H2,1-4H3,(H,47,48)(H,49,50)/b13-12+/t35-,37+,38+,39-,40+,41+,45+,46-/m1/s1