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(4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid methyl ester
SpectraBase Compound ID KfIO1a1RwRV
InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(27(31)32-6)25(30)15-17-29(24,5)23(20)14-16-28(21,22)4/h18-24,26H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,26+,28-,29-/m1/s1
InChIKey BMNDDNGCDDHMEY-ZVQGAFBVSA-N
Mol Weight 444.7 g/mol
Molecular Formula C29H48O3
Exact Mass 444.360345 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IpSgBSXT5W4
Name (4S,5S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[A]phenanthrene-4-carboxylic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.360345403 u
Formula C29H48O3
InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(27(31)32-6)25(30)15-17-29(24,5)23(20)14-16-28(21,22)4/h18-24,26H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,26+,28-,29-/m1/s1
InChIKey BMNDDNGCDDHMEY-ZVQGAFBVSA-N
Molecular Weight 444.700 g/mol
SMILES C1(CC[C@]2([C@]([C@@]1(C(=O)OC)[H])(CC[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])[H])C)=O