(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

C20H32O3 — CID 162876383

IUPAC(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyPJBQQIKTIGUTST-FMPVVUMJSA-N
MW320.47 g/mol
LogP4.40
Rot. Bonds2

About (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 162876383) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID162876383
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyPJBQQIKTIGUTST-FMPVVUMJSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-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

Related Compounds

(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472
(4bR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol
CID 162414705
(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925
methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate
CID 163039801
(4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 163067033
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
(4aS,4bR,7S,8aS,10R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 134815158
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
(1R,5R,9S,13S,15R)-13,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11727369
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
CID 162871119

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 162876383) is (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is C=C[C@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1.
What is the InChIKey of (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is PJBQQIKTIGUTST-FMPVVUMJSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17-,18+,19+,20-/m1/s1.
What are the key properties of (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 162876383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).