(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C23H29NO3 — CID 52945167

IUPAC(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESC#CCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2ccc(C(C)C)cc21
InChIInChI=1S/C23H29NO3/c1-6-12-27-24-19-14-20-22(4,10-7-11-23(20,5)21(25)26)18-9-8-16(15(2)3)13-17(18)19/h1,8-9,13,15,20H,7,10-12,14H2,2-5H3,(H,25,26)/b24-19+/t20-,22-,23-/m1/s1
InChIKeyDNTGRLIWRWMWHN-UETQYYBDSA-N
MW367.49 g/mol
LogP4.72
Rot. Bonds4

About (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 52945167) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID52945167
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESC#CCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2ccc(C(C)C)cc21
InChIInChI=1S/C23H29NO3/c1-6-12-27-24-19-14-20-22(4,10-7-11-23(20,5)21(25)26)18-9-8-16(15(2)3)13-17(18)19/h1,8-9,13,15,20H,7,10-12,14H2,2-5H3,(H,25,26)/b24-19+/t20-,22-,23-/m1/s1
InChIKeyDNTGRLIWRWMWHN-UETQYYBDSA-N
XLogP4.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-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,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 52945167) is (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is C#CCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2ccc(C(C)C)cc21.
What is the InChIKey of (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is DNTGRLIWRWMWHN-UETQYYBDSA-N. The full InChI is InChI=1S/C23H29NO3/c1-6-12-27-24-19-14-20-22(4,10-7-11-23(20,5)21(25)26)18-9-8-16(15(2)3)13-17(18)19/h1,8-9,13,15,20H,7,10-12,14H2,2-5H3,(H,25,26)/b24-19+/t20-,22-,23-/m1/s1.
What are the key properties of (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 52945167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).