(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C19H24O3 — CID 73330747

IUPAC(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)CCC1[C@@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16?,18-,19+/m1/s1
InChIKeyVUSNLFYUMKLEAV-VITQDTLGSA-N
MW300.40 g/mol
LogP3.98
Rot. Bonds2

About (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 73330747) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID73330747
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)CCC1[C@@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16?,18-,19+/m1/s1
InChIKeyVUSNLFYUMKLEAV-VITQDTLGSA-N
XLogP3.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4aS)-7-acetyl-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)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 73330747) is (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(=O)c1ccc2c(c1)CCC1[C@@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is VUSNLFYUMKLEAV-VITQDTLGSA-N. The full InChI is InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16?,18-,19+/m1/s1.
What are the key properties of (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 73330747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).