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

C27H39NO3 — CID 141365649

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

(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 141365649) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• PubChem CID: 141365649
• Molecular Formula: C27H39NO3
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES: C=CCO/N=C(/c1cc2c(cc1C(C)C)CCC1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C
• InChI: InChI=1S/C27H39NO3/c1-8-14-31-28-24(18(4)5)21-16-22-19(15-20(21)17(2)3)10-11-23-26(22,6)12-9-13-27(23,7)25(29)30/h8,15-18,23H,1,9-14H2,2-7H3,(H,29,30)/b28-24+/t23?,26-,27-/m1/s1
• InChIKey: YSGUAIPNMSYUQK-SIAAKBAJSA-N
• XLogP: 6.47
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The IUPAC name of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 141365649) is (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

What is the SMILES notation for (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The canonical SMILES for (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C=CCO/N=C(/c1cc2c(cc1C(C)C)CCC1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C.

What is the InChIKey of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The InChIKey is YSGUAIPNMSYUQK-SIAAKBAJSA-N. The full InChI is InChI=1S/C27H39NO3/c1-8-14-31-28-24(18(4)5)21-16-22-19(15-20(21)17(2)3)10-11-23-26(22,6)12-9-13-27(23,7)25(29)30/h8,15-18,23H,1,9-14H2,2-7H3,(H,29,30)/b28-24+/t23?,26-,27-/m1/s1.

What are the key properties of (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 425.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 141365649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).