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

C21H34O2 — CID 90346937

IUPAC(5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](OC)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H34O2/c1-4-21-12-9-15(22)13-14(21)5-6-16-17-7-8-19(23-3)20(17,2)11-10-18(16)21/h14,16-19H,4-13H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyYXDLCYYFFBWJGK-NGFSFWIMSA-N
MW318.50 g/mol
LogP5.00
Rot. Bonds2

About (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90346937) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID90346937
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](OC)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H34O2/c1-4-21-12-9-15(22)13-14(21)5-6-16-17-7-8-19(23-3)20(17,2)11-10-18(16)21/h14,16-19H,4-13H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyYXDLCYYFFBWJGK-NGFSFWIMSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
17-(methoxymethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 14418317
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57309831
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-prop-2-enoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57094015
(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one
CID 11484329
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 54023301
[(8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 118646122
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 90346937) is (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](OC)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YXDLCYYFFBWJGK-NGFSFWIMSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-21-12-9-15(22)13-14(21)5-6-16-17-7-8-19(23-3)20(17,2)11-10-18(16)21/h14,16-19H,4-13H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 318.50 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17S)-10-ethyl-17-methoxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90346937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).