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(4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester

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

(4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
SpectraBase Compound ID 4fEynjgRC5q
InChI InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,20-24H,6,8-16H2,1-5H3/t17-,20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKey FDKJNVMJOZNFQP-PHCSLUTCSA-N
Mol Weight 430.6 g/mol
Molecular Formula C27H42O4
Exact Mass 430.30831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID COBr7qu76xO
Name (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-Acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-yl]valeric acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.308309828 u
Formula C27H42O4
InChI InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,20-24H,6,8-16H2,1-5H3/t17-,20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKey FDKJNVMJOZNFQP-PHCSLUTCSA-N
Molecular Weight 430.629 g/mol
SMILES [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])(CC[C@@]1([C@](CCC(=O)OC)(C)[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.966838