(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

C20H32O2 — CID 94855962

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,13-14,16-17H,5-6,8-12H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20-/m1/s1
InChIKeyZJHGZCRUIYHIHW-NZODBCNPSA-N
MW304.47 g/mol
LogP5.29
Rot. Bonds2

About (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

(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 (PubChem CID 94855962) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94855962
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,13-14,16-17H,5-6,8-12H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20-/m1/s1
InChIKeyZJHGZCRUIYHIHW-NZODBCNPSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 70593704
methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate
CID 70636169
(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 70636301
2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid
CID 162852259
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(3aR,5aS,6R,9aS,9bS,11aS)-6,9a-dimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-carboxylic acid
CID 170988439
methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 139096061
(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
(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
1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid;1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid;1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;molecular hydrogen
CID 165041676
methyl (1R,4aR,4bS,7R,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21140313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is ZJHGZCRUIYHIHW-NZODBCNPSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,13-14,16-17H,5-6,8-12H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.47 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 94855962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).