[(3S,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(5R,6R)-5-oxidanyl-6-(2-oxidanylpropan-2-yl)oxan-3-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

Systemtic Name: [(3S,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(5R,6R)-5-oxidanyl-6-(2-oxidanylpropan-2-yl)oxan-3-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate Openeye Name: [(3S,9R,10R,13S,14S,17S)-17-[(5R,6R)-5-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate CAS Name: dodecanoic acid [(3S,9R,10R,13S,14S,17S)-17-[(5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-oxanyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,9R,10R,13S,14S,17S)-17-[(5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate Traditional Name: lauric acid [(3S,9R,10R,13S,14S,17S)-17-[(5R,6R)-5-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C42H72O5 MolecularWeight: 657.01808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(C(OC5)C(C)(C)O)O)C)C

Isomeric SMILES

CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CCC2C1(C)C)C)C5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)C

InChI

InChI=1S/C42H72O5/c1-9-10-11-12-13-14-15-16-17-18-36(44)47-35-23-24-40(6)31-22-26-41(7)30(29-27-33(43)37(46-28-29)39(4,5)45)21-25-42(41,8)32(31)19-20-34(40)38(35,2)3/h19,29-31,33-35,37,43,45H,9-18,20-28H2,1-8H3/t29?,30-,31-,33+,34?,35-,37+,40+,41-,42+/m0/s1