[4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone

C34H45NO3 — CID 118953860

About [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone

[4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone (PubChem CID 118953860) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone
• PubChem CID: 118953860
• Molecular Formula: C34H45NO3
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.34
• IUPAC Name: [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone
• SMILES: C=C1CC[C@@H]2[C@H](N(C)Cc3ccc(C(=O)c4ccccc4)cc3)[C@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
• InChI: InChI=1S/C34H45NO3/c1-23-10-15-29-31(30(17-19-33(23,29)2)34(3)18-16-28(37)20-27(34)22-36)35(4)21-24-11-13-26(14-12-24)32(38)25-8-6-5-7-9-25/h5-9,11-14,27-31,36-37H,1,10,15-22H2,2-4H3/t27-,28+,29-,30-,31+,33-,34+/m1/s1
• InChIKey: JWYBRAWGHKIXJS-CXWZHRAKSA-N
• XLogP: 6.26
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone?

The IUPAC name of [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone (CID 118953860) is [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone.

What is the SMILES notation for [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone?

The canonical SMILES for [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone is C=C1CC[C@@H]2[C@H](N(C)Cc3ccc(C(=O)c4ccccc4)cc3)[C@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.

What is the InChIKey of [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone?

The InChIKey is JWYBRAWGHKIXJS-CXWZHRAKSA-N. The full InChI is InChI=1S/C34H45NO3/c1-23-10-15-29-31(30(17-19-33(23,29)2)34(3)18-16-28(37)20-27(34)22-36)35(4)21-24-11-13-26(14-12-24)32(38)25-8-6-5-7-9-25/h5-9,11-14,27-31,36-37H,1,10,15-22H2,2-4H3/t27-,28+,29-,30-,31+,33-,34+/m1/s1.

What are the key properties of [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone?

[4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone has a molecular weight of 515.74 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-methylamino]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 118953860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).