(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C28H34O3 — CID 18600039

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)COCc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C28H34O3/c1-27-14-12-21(29)16-20(27)8-9-22-23-10-11-25(28(23,2)15-13-24(22)27)26(30)18-31-17-19-6-4-3-5-7-19/h3-7,11,16,22-24H,8-10,12-15,17-18H2,1-2H3/t22-,23-,24-,27-,28-/m0/s1
InChIKeyOYMYBEGJXCKQPH-NKILSJRUSA-N
MW418.58 g/mol
LogP5.84
Rot. Bonds5

About (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 18600039) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID18600039
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)COCc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C28H34O3/c1-27-14-12-21(29)16-20(27)8-9-22-23-10-11-25(28(23,2)15-13-24(22)27)26(30)18-31-17-19-6-4-3-5-7-19/h3-7,11,16,22-24H,8-10,12-15,17-18H2,1-2H3/t22-,23-,24-,27-,28-/m0/s1
InChIKeyOYMYBEGJXCKQPH-NKILSJRUSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;triethoxy(phenyl)silane
CID 174906362
[2-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 124921008
(4aR,4bS,6aS,7S,10aS,10bR)-8-chloro-7-hydroxy-7-(hydroxymethyl)-4a,6a-dimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
CID 11595727
dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 165021737
[2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 154155900
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate
CID 135049267
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
methyl 2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 70368355

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 18600039) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)COCc3ccccc3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OYMYBEGJXCKQPH-NKILSJRUSA-N. The full InChI is InChI=1S/C28H34O3/c1-27-14-12-21(29)16-20(27)8-9-22-23-10-11-25(28(23,2)15-13-24(22)27)26(30)18-31-17-19-6-4-3-5-7-19/h3-7,11,16,22-24H,8-10,12-15,17-18H2,1-2H3/t22-,23-,24-,27-,28-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 418.58 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).