(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C21H28O2 — CID 66803056

IUPAC(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(C)cc21
InChIInChI=1S/C21H28O2/c1-13-4-5-15-16-8-9-21(2)19(6-7-20(21)22)18(16)11-14(12-23-3)17(15)10-13/h4-5,10,14,16,18-19H,6-9,11-12H2,1-3H3/t14-,16+,18+,19-,21-/m0/s1
InChIKeyWNNVXPFDHICBDZ-RUKFVKDASA-N
MW312.45 g/mol
LogP4.61
Rot. Bonds2

About (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 66803056) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID66803056
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(C)cc21
InChIInChI=1S/C21H28O2/c1-13-4-5-15-16-8-9-21(2)19(6-7-20(21)22)18(16)11-14(12-23-3)17(15)10-13/h4-5,10,14,16,18-19H,6-9,11-12H2,1-3H3/t14-,16+,18+,19-,21-/m0/s1
InChIKeyWNNVXPFDHICBDZ-RUKFVKDASA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 66803080
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(6R,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6S,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6R,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 162018223
(6R,8R,9S,10R,13S,14S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(6S,8R,9S,10R,13S,14S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;(6R,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6S,8R,9S,13S,14S)-3-hydroxy-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(6R,8R,9S,13S,14S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(6S,8R,9S,13S,14S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158747051
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
CID 70935115
[(6R,8R,9S,13S,14S,17E)-17-hydroxyimino-6-(methoxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 87154190
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
6-methoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 631010
(8R,9S,13S,14S)-3-(methoxymethylsulfanyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54414802
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
[(6S,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 102187598

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 66803056) is (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(C)cc21.
What is the InChIKey of (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is WNNVXPFDHICBDZ-RUKFVKDASA-N. The full InChI is InChI=1S/C21H28O2/c1-13-4-5-15-16-8-9-21(2)19(6-7-20(21)22)18(16)11-14(12-23-3)17(15)10-13/h4-5,10,14,16,18-19H,6-9,11-12H2,1-3H3/t14-,16+,18+,19-,21-/m0/s1.
What are the key properties of (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 312.45 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 66803056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).