(1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C31H41NO3 — CID 134156413

About (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134156413) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• PubChem CID: 134156413
• Molecular Formula: C31H41NO3
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.31
• IUPAC Name: (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES: CCCC(=NOCc1ccccc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
• InChI: InChI=1S/C31H41NO3/c1-6-11-27(32-35-20-22-12-8-7-9-13-22)25-19-26-23(18-24(25)21(2)3)14-15-28-30(26,4)16-10-17-31(28,5)29(33)34/h7-9,12-13,18-19,21,28H,6,10-11,14-17,20H2,1-5H3,(H,33,34)/t28-,30-,31-/m1/s1
• InChIKey: BYAKQSSXAUNWKS-JJEZKPMQSA-N
• XLogP: 7.63
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134156413) is (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CCCC(=NOCc1ccccc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.

What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The InChIKey is BYAKQSSXAUNWKS-JJEZKPMQSA-N. The full InChI is InChI=1S/C31H41NO3/c1-6-11-27(32-35-20-22-12-8-7-9-13-22)25-19-26-23(18-24(25)21(2)3)14-15-28-30(26,4)16-10-17-31(28,5)29(33)34/h7-9,12-13,18-19,21,28H,6,10-11,14-17,20H2,1-5H3,(H,33,34)/t28-,30-,31-/m1/s1.

What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

(1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 475.67 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134156413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).