(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one

C16H26O2 — CID 125028542

IUPAC(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)C1=O
InChIInChI=1S/C16H26O2/c1-10-3-6-14-13(15(10)18)5-4-11-9-12(17)7-8-16(11,14)2/h10-14,17H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,16+/m1/s1
InChIKeyANHNBZJWTALDIZ-VHYSLAALSA-N
MW250.38 g/mol
LogP3.18
Rot. Bonds

About (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one

(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one (PubChem CID 125028542) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one.

Molecular Properties

Compound Name(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
PubChem CID125028542
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)C1=O
InChIInChI=1S/C16H26O2/c1-10-3-6-14-13(15(10)18)5-4-11-9-12(17)7-8-16(11,14)2/h10-14,17H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,16+/m1/s1
InChIKeyANHNBZJWTALDIZ-VHYSLAALSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one with MolForge

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Related Compounds

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CID 130339185
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(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
CID 124507643
1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102093799
(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one
CID 102131510
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
The IUPAC name of (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one (CID 125028542) is (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one.
What is the SMILES notation for (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
The canonical SMILES for (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one is C[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)C1=O.
What is the InChIKey of (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
The InChIKey is ANHNBZJWTALDIZ-VHYSLAALSA-N. The full InChI is InChI=1S/C16H26O2/c1-10-3-6-14-13(15(10)18)5-4-11-9-12(17)7-8-16(11,14)2/h10-14,17H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,16+/m1/s1.
What are the key properties of (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one?
(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one has a molecular weight of 250.38 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one is sourced from PubChem (CID 125028542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).