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(3S,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

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

(3S,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SpectraBase Compound ID 2ECIYKM3vCG
InChI InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey UROPIWALBBMYRP-NXHCPLBVSA-N
Mol Weight 420.7 g/mol
Molecular Formula C27H48O3
Exact Mass 420.360345 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DtGK6gmtE5s
Name (3S,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene-3,7-diol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 420.360345403 u
Formula C27H48O3
InChI InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey UROPIWALBBMYRP-NXHCPLBVSA-N
Molecular Weight 420.678 g/mol
SMILES [C@]1(CC[C@]2([C@](C1)(C[C@]([C@]1([C@@]3(CC[C@]([C@@](CCCC(C)(C)O)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])(O)[H])[H])C)(O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.816191