(1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid

C20H28O3 — CID 170988438

IUPAC(1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@]2(O)CC1
InChIInChI=1S/C20H28O3/c1-5-17(2)11-12-20(23)14(13-17)7-8-15-18(3,16(21)22)9-6-10-19(15,20)4/h5,7-8,13,15,23H,1,6,9-12H2,2-4H3,(H,21,22)/t15-,17+,18-,19-,20+/m1/s1
InChIKeyNUWCPPFKJZQREH-JUSBFGHESA-N
MW316.44 g/mol
LogP4.10
Rot. Bonds2

About (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 170988438) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID170988438
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@]2(O)CC1
InChIInChI=1S/C20H28O3/c1-5-17(2)11-12-20(23)14(13-17)7-8-15-18(3,16(21)22)9-6-10-19(15,20)4/h5,7-8,13,15,23H,1,6,9-12H2,2-4H3,(H,21,22)/t15-,17+,18-,19-,20+/m1/s1
InChIKeyNUWCPPFKJZQREH-JUSBFGHESA-N
XLogP4.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-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 (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid (CID 170988438) is (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid is C=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@]2(O)CC1.
What is the InChIKey of (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is NUWCPPFKJZQREH-JUSBFGHESA-N. The full InChI is InChI=1S/C20H28O3/c1-5-17(2)11-12-20(23)14(13-17)7-8-15-18(3,16(21)22)9-6-10-19(15,20)4/h5,7-8,13,15,23H,1,6,9-12H2,2-4H3,(H,21,22)/t15-,17+,18-,19-,20+/m1/s1.
What are the key properties of (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 170988438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).