(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

C20H30O4 — CID 124871204

IUPAC(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)[C@]1(O)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/t14-,16+,18+,19-,20-/m1/s1
InChIKeyUFEHYRPBLFGEJW-IZHFEEFNSA-N
MW334.46 g/mol
LogP3.58
Rot. Bonds2

About (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 124871204) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID124871204
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)[C@]1(O)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/t14-,16+,18+,19-,20-/m1/s1
InChIKeyUFEHYRPBLFGEJW-IZHFEEFNSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058
(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 102251005
2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 163027027
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
7,8,10-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 78119377
(1R,4aR)-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 102192523
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162919387
(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
CID 102192518

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 124871204) is (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is CC(C)[C@]1(O)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1.
What is the InChIKey of (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is UFEHYRPBLFGEJW-IZHFEEFNSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/t14-,16+,18+,19-,20-/m1/s1.
What are the key properties of (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 124871204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).