(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

C40H60O4 — CID 118395392

IUPAC(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC2=CCC3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1.CC(C)C1=CC2=CCC3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/2C20H30O2/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t2*16-,17?,19+,20+/m00/s1
InChIKeyPWCQMXNCOOTQHH-AFKCUDAHSA-N
MW604.92 g/mol
LogP10.41
Rot. Bonds4

About (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 118395392) has the molecular formula C40H60O4 and a molecular weight of 604.92 g/mol. Its IUPAC name is (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID118395392
Molecular FormulaC40H60O4
Molecular Weight604.92 g/mol
Exact Mass604.45
IUPAC Name(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC2=CCC3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1.CC(C)C1=CC2=CCC3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/2C20H30O2/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t2*16-,17?,19+,20+/m00/s1
InChIKeyPWCQMXNCOOTQHH-AFKCUDAHSA-N
XLogP10.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aR,4bR)-1,4a-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 118395392) is (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is CC(C)C1=CC2=CCC3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1.CC(C)C1=CC2=CCC3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is PWCQMXNCOOTQHH-AFKCUDAHSA-N. The full InChI is InChI=1S/2C20H30O2/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t2*16-,17?,19+,20+/m00/s1.
What are the key properties of (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 604.92 g/mol, XLogP of 10.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 118395392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).