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(4S,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfonyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

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

(4S,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfonyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SpectraBase Compound ID A5MkEUmK7b0
InChI InChI=1S/C33H50O3S/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(37(35,36)24-12-7-6-8-13-24)30(34)19-21-33(29,5)28(25)18-20-32(26,27)4/h6-8,12-13,22-23,25-29,31H,9-11,14-21H2,1-5H3/t23-,25+,26-,27+,28+,29+,31+,32-,33-/m1/s1
InChIKey OCGMVVZRUSOKHG-WUWBSYPJSA-N
Mol Weight 526.8 g/mol
Molecular Formula C33H50O3S
Exact Mass 526.348067 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cnksmc2CJig
Name (4S,5R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfonyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[A]phenanthren-3-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 526.348066641 u
Formula C33H50O3S
InChI InChI=1S/C33H50O3S/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(37(35,36)24-12-7-6-8-13-24)30(34)19-21-33(29,5)28(25)18-20-32(26,27)4/h6-8,12-13,22-23,25-29,31H,9-11,14-21H2,1-5H3/t23-,25+,26-,27+,28+,29+,31+,32-,33-/m1/s1
InChIKey OCGMVVZRUSOKHG-WUWBSYPJSA-N
Molecular Weight 526.820 g/mol
SMILES [C@@]1(S(=O)(=O)C=2C=CC=CC2)([C@]2([C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])(C)CCC1=O)[H])[H]