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

C20H32O2 — CID 151271542

IUPAC(5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCO[C@@]12CCC(=O)[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2CCCC[C@@]21C
InChIInChI=1S/C20H32O2/c1-18-11-5-4-6-14(18)7-8-16-15(18)9-12-19(2)17(21)10-13-20(16,19)22-3/h14-16H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1
InChIKeyNWMBEAZYGJQXRG-IVPKFJTLSA-N
MW304.47 g/mol
LogP4.76
Rot. Bonds1

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

(5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 151271542) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID151271542
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCO[C@@]12CCC(=O)[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2CCCC[C@@]21C
InChIInChI=1S/C20H32O2/c1-18-11-5-4-6-14(18)7-8-16-15(18)9-12-19(2)17(21)10-13-20(16,19)22-3/h14-16H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1
InChIKeyNWMBEAZYGJQXRG-IVPKFJTLSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
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(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69133264
(5R,8S,9R,10R,13R,14R,15R)-15-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125027872
(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 134354077
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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CID 142981632
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123938451

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 151271542) is (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CO[C@@]12CCC(=O)[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2CCCC[C@@]21C.
What is the InChIKey of (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NWMBEAZYGJQXRG-IVPKFJTLSA-N. The full InChI is InChI=1S/C20H32O2/c1-18-11-5-4-6-14(18)7-8-16-15(18)9-12-19(2)17(21)10-13-20(16,19)22-3/h14-16H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 304.47 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14R)-14-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 151271542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).