[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

C24H36O3 — CID 125124475

IUPAC[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]4(C)OC(=O)CC)[C@H]2CC1
InChIInChI=1S/C24H36O3/c1-5-22(25)27-24(4)14-12-21-20-9-7-16-15-17(26-6-2)8-10-18(16)19(20)11-13-23(21,24)3/h7,15,18-21H,5-6,8-14H2,1-4H3/t18-,19+,20+,21+,23+,24+/m0/s1
InChIKeyBMRFXSRZXNRFQD-RUHLZPOJSA-N
MW372.55 g/mol
LogP5.80
Rot. Bonds4

About [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 125124475) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID125124475
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]4(C)OC(=O)CC)[C@H]2CC1
InChIInChI=1S/C24H36O3/c1-5-22(25)27-24(4)14-12-21-20-9-7-16-15-17(26-6-2)8-10-18(16)19(20)11-13-23(21,24)3/h7,15,18-21H,5-6,8-14H2,1-4H3/t18-,19+,20+,21+,23+,24+/m0/s1
InChIKeyBMRFXSRZXNRFQD-RUHLZPOJSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
CID 10883074
(13S,17R)-3-ethoxy-13-ethyl-17-ethynyl-17-prop-1-en-2-yloxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 121231015
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309
3-ethoxy-13-ethyl-11,17-dimethyl-17-nitroso-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-ol
CID 166716148
[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxy-13-methyl-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155426709
[(1S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70628670
1-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 10937244
[(13S,17S)-13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate
CID 44631954
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
(3S,5S,7S,11R)-6-(hydroxymethyl)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 163463661
4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane
CID 54248031
(8R,13S,17R)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118982456

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 125124475) is [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]4(C)OC(=O)CC)[C@H]2CC1.
What is the InChIKey of [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is BMRFXSRZXNRFQD-RUHLZPOJSA-N. The full InChI is InChI=1S/C24H36O3/c1-5-22(25)27-24(4)14-12-21-20-9-7-16-15-17(26-6-2)8-10-18(16)19(20)11-13-23(21,24)3/h7,15,18-21H,5-6,8-14H2,1-4H3/t18-,19+,20+,21+,23+,24+/m0/s1.
What are the key properties of [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 372.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 125124475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).