(1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C29H34F3NO3 — CID 134133990

About (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134133990) has the molecular formula C29H34F3NO3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• PubChem CID: 134133990
• Molecular Formula: C29H34F3NO3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES: CON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H34F3NO3/c1-17(2)20-15-18-11-12-24-27(3,13-8-14-28(24,4)26(34)35)23(18)16-21(20)25(33-36-5)19-9-6-7-10-22(19)29(30,31)32/h6-7,9-10,15-17,24H,8,11-14H2,1-5H3,(H,34,35)/t24-,27-,28-/m1/s1
• InChIKey: MSTDNGYEYHZPHV-RYRVMRHHSA-N
• XLogP: 7.32
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	7.32
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)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The IUPAC name of (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134133990) is (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

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

The canonical SMILES for (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)c1ccccc1C(F)(F)F.

What is the InChIKey of (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?

The InChIKey is MSTDNGYEYHZPHV-RYRVMRHHSA-N. The full InChI is InChI=1S/C29H34F3NO3/c1-17(2)20-15-18-11-12-24-27(3,13-8-14-28(24,4)26(34)35)23(18)16-21(20)25(33-36-5)19-9-6-7-10-22(19)29(30,31)32/h6-7,9-10,15-17,24H,8,11-14H2,1-5H3,(H,34,35)/t24-,27-,28-/m1/s1.

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

(1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aS,10aR)-6-[N-methoxy-C-[2-(trifluoromethyl)phenyl]carbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134133990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).