(1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol

C29H40N2O — CID 132514306

About (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol

(1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol (PubChem CID 132514306) has the molecular formula C29H40N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
• PubChem CID: 132514306
• Molecular Formula: C29H40N2O
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.31
• IUPAC Name: (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
• SMILES: CC1=NN(c2ccc(C)cc2C)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12
• InChI: InChI=1S/C29H40N2O/c1-17-6-9-25(18(2)14-17)31-26-16-24-22-8-7-20-15-21(32)10-12-28(20,4)23(22)11-13-29(24,5)27(26)19(3)30-31/h6-7,9,14,21-24,26-27,32H,8,10-13,15-16H2,1-5H3/t21-,22+,23-,24-,26+,27+,28-,29-/m0/s1
• InChIKey: SSCPCJJXYWUURI-ZCWUWMNMSA-N
• XLogP: 6.42
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

The IUPAC name of (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol (CID 132514306) is (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol.

What is the SMILES notation for (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

The canonical SMILES for (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol is CC1=NN(c2ccc(C)cc2C)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12.

What is the InChIKey of (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

The InChIKey is SSCPCJJXYWUURI-ZCWUWMNMSA-N. The full InChI is InChI=1S/C29H40N2O/c1-17-6-9-25(18(2)14-17)31-26-16-24-22-8-7-20-15-21(32)10-12-28(20,4)23(22)11-13-29(24,5)27(26)19(3)30-31/h6-7,9,14,21-24,26-27,32H,8,10-13,15-16H2,1-5H3/t21-,22+,23-,24-,26+,27+,28-,29-/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

(1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol has a molecular weight of 432.65 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol is sourced from PubChem (CID 132514306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).