For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

(4R)-4-[(4R,5R,8S,9S,10R,13R,14S,17R)-3-keto-4,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester

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

(4R)-4-[(4R,5R,8S,9S,10R,13R,14S,17R)-3-keto-4,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
SpectraBase Compound ID 9md4PIeaWEV
InChI InChI=1S/C26H40O3/c1-16(6-11-24(28)29-5)19-9-10-21-18-7-8-20-17(2)23(27)13-15-26(20,4)22(18)12-14-25(19,21)3/h13,15-22H,6-12,14H2,1-5H3/t16-,17-,18+,19-,20-,21+,22+,25-,26+/m1/s1
InChIKey USHBOXMPBROXDE-RSQSJCNASA-N
Mol Weight 400.6 g/mol
Molecular Formula C26H40O3
Exact Mass 400.297745 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID G7HnMe2mQgH
Name (4R)-4-[(4R,5R,8S,9S,10R,13R,14S,17R)-3-Keto-4,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[A]phenanthren-17-yl]valeric acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.297745145 u
Formula C26H40O3
InChI InChI=1S/C26H40O3/c1-16(6-11-24(28)29-5)19-9-10-21-18-7-8-20-17(2)23(27)13-15-26(20,4)22(18)12-14-25(19,21)3/h13,15-22H,6-12,14H2,1-5H3/t16-,17-,18+,19-,20-,21+,22+,25-,26+/m1/s1
InChIKey USHBOXMPBROXDE-RSQSJCNASA-N
Molecular Weight 400.603 g/mol
SMILES [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCC(=O)OC)(C)[H])[H])[H])([H])CC[C@@]2([C@@](C)(C(C=C1)=O)[H])[H])[H])C