(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C24H35NO3 — CID 175303787

IUPAC(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)/C(=N\O)c1cc2c(cc1C(C)C)CCC1C(C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C24H35NO3/c1-14(2)17-12-16-8-9-20-23(5,10-7-11-24(20,6)22(26)27)19(16)13-18(17)21(25-28)15(3)4/h12-15,20,28H,7-11H2,1-6H3,(H,26,27)/b25-21+/t20?,23-,24?/m1/s1
InChIKeyXLUNOYCUNJVAKF-WFZAHYNVSA-N
MW385.55 g/mol
LogP5.74
Rot. Bonds4

About (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 175303787) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID175303787
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)/C(=N\O)c1cc2c(cc1C(C)C)CCC1C(C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C24H35NO3/c1-14(2)17-12-16-8-9-20-23(5,10-7-11-24(20,6)22(26)27)19(16)13-18(17)21(25-28)15(3)4/h12-15,20,28H,7-11H2,1-6H3,(H,26,27)/b25-21+/t20?,23-,24?/m1/s1
InChIKeyXLUNOYCUNJVAKF-WFZAHYNVSA-N
XLogP5.74
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-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 (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 175303787) is (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)/C(=N\O)c1cc2c(cc1C(C)C)CCC1C(C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is XLUNOYCUNJVAKF-WFZAHYNVSA-N. The full InChI is InChI=1S/C24H35NO3/c1-14(2)17-12-16-8-9-20-23(5,10-7-11-24(20,6)22(26)27)19(16)13-18(17)21(25-28)15(3)4/h12-15,20,28H,7-11H2,1-6H3,(H,26,27)/b25-21+/t20?,23-,24?/m1/s1.
What are the key properties of (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 385.55 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 175303787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).