(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H28O3 — CID 101378166

IUPAC(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-19-9-8-15-13(14(19)6-7-18(19)22)5-4-12-10-16(21)17(23-3)11-20(12,15)2/h10,13-15,17H,4-9,11H2,1-3H3/t13-,14-,15-,17+,19-,20-/m0/s1
InChIKeyNFCSMRBOVFXPGJ-OPDDSMGGSA-N
MW316.44 g/mol
LogP3.71
Rot. Bonds1

About (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 101378166) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID101378166
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-19-9-8-15-13(14(19)6-7-18(19)22)5-4-12-10-16(21)17(23-3)11-20(12,15)2/h10,13-15,17H,4-9,11H2,1-3H3/t13-,14-,15-,17+,19-,20-/m0/s1
InChIKeyNFCSMRBOVFXPGJ-OPDDSMGGSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(2R,8R,9S,10R,13S,14S)-10,13-dimethyl-2-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14408590
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
2-(2,2-dimethylpropanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91051461
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
(1R,2R,8R,9S,10S,13S,14S)-2-iodo-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67781632
(2R,8R,9S,10S,13S,14S)-2-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14779106
(2R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10990722
2,2-bis(hydroxymethyl)propane-1,3-diol;(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
CID 174798854
(2S,8R,9S,10R,13S,14S,17S)-2-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10471150
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269

Frequently Asked Questions

What is the IUPAC name of (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 101378166) is (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NFCSMRBOVFXPGJ-OPDDSMGGSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-9-8-15-13(14(19)6-7-18(19)22)5-4-12-10-16(21)17(23-3)11-20(12,15)2/h10,13-15,17H,4-9,11H2,1-3H3/t13-,14-,15-,17+,19-,20-/m0/s1.
What are the key properties of (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 316.44 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 101378166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).