(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C24H34O3 — CID 44579126

IUPAC(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCC4CCCCC4)ccc3CC[C@@H]12
InChIInChI=1S/C24H34O3/c1-23-13-6-14-24(2,22(25)26)21(23)12-10-18-9-11-19(15-20(18)23)27-16-17-7-4-3-5-8-17/h9,11,15,17,21H,3-8,10,12-14,16H2,1-2H3,(H,25,26)/t21-,23-,24+/m1/s1
InChIKeyKSWQIYCBBRHCCD-JRFVFWCSSA-N
MW370.53 g/mol
LogP5.74
Rot. Bonds4

About (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44579126) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44579126
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCC4CCCCC4)ccc3CC[C@@H]12
InChIInChI=1S/C24H34O3/c1-23-13-6-14-24(2,22(25)26)21(23)12-10-18-9-11-19(15-20(18)23)27-16-17-7-4-3-5-8-17/h9,11,15,17,21H,3-8,10,12-14,16H2,1-2H3,(H,25,26)/t21-,23-,24+/m1/s1
InChIKeyKSWQIYCBBRHCCD-JRFVFWCSSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44579126) is (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCC4CCCCC4)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is KSWQIYCBBRHCCD-JRFVFWCSSA-N. The full InChI is InChI=1S/C24H34O3/c1-23-13-6-14-24(2,22(25)26)21(23)12-10-18-9-11-19(15-20(18)23)27-16-17-7-4-3-5-8-17/h9,11,15,17,21H,3-8,10,12-14,16H2,1-2H3,(H,25,26)/t21-,23-,24+/m1/s1.
What are the key properties of (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 370.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44579126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).