(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

C20H34O2 — CID 54520203

IUPAC(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1CC[C@@H]2C(CCC3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C20H34O2/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/h13-17H,5-12H2,1-4H3,(H,21,22)/t14?,15?,16-,17?,19-,20+/m1/s1
InChIKeyYPGLTKHJEQHKSS-LFIHUVTESA-N
MW306.49 g/mol
LogP5.37
Rot. Bonds2

About (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid (PubChem CID 54520203) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
PubChem CID54520203
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1CC[C@@H]2C(CCC3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C20H34O2/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/h13-17H,5-12H2,1-4H3,(H,21,22)/t14?,15?,16-,17?,19-,20+/m1/s1
InChIKeyYPGLTKHJEQHKSS-LFIHUVTESA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-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,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid (CID 54520203) is (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid is CC(C)C1CC[C@@H]2C(CCC3[C@]2(C)CCC[C@]3(C)C(=O)O)C1.
What is the InChIKey of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid?
The InChIKey is YPGLTKHJEQHKSS-LFIHUVTESA-N. The full InChI is InChI=1S/C20H34O2/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/h13-17H,5-12H2,1-4H3,(H,21,22)/t14?,15?,16-,17?,19-,20+/m1/s1.
What are the key properties of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid?
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid has a molecular weight of 306.49 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 54520203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).