(2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene

C30H42N2O — CID 11517967

About (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene

(2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene (PubChem CID 11517967) has the molecular formula C30H42N2O and a molecular weight of 446.68 g/mol. Its IUPAC name is (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene.

Molecular Properties

• Compound Name: (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
• PubChem CID: 11517967
• Molecular Formula: C30H42N2O
• Molecular Weight: 446.68 g/mol
• Exact Mass: 446.33
• IUPAC Name: (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
• SMILES: C/C=C1\CC[C@]2(C)C3CC[C@]4(C)C5=NN(C)[C@H](c6ccc(OC)cc6)[C@H]5C[C@H]4C3CC[C@H]2C1
• InChI: InChI=1S/C30H42N2O/c1-6-19-13-15-29(2)21(17-19)9-12-23-25(29)14-16-30(3)26(23)18-24-27(32(4)31-28(24)30)20-7-10-22(33-5)11-8-20/h6-8,10-11,21,23-27H,9,12-18H2,1-5H3/b19-6+/t21-,23?,24+,25?,26-,27+,29-,30-/m0/s1
• InChIKey: OTGLWZLJGQKPBS-KEPBAYMLSA-N
• XLogP: 7.25
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.68
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
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 (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?

The IUPAC name of (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene (CID 11517967) is (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene.

What is the SMILES notation for (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?

The canonical SMILES for (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene is C/C=C1\CC[C@]2(C)C3CC[C@]4(C)C5=NN(C)[C@H](c6ccc(OC)cc6)[C@H]5C[C@H]4C3CC[C@H]2C1.

What is the InChIKey of (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?

The InChIKey is OTGLWZLJGQKPBS-KEPBAYMLSA-N. The full InChI is InChI=1S/C30H42N2O/c1-6-19-13-15-29(2)21(17-19)9-12-23-25(29)14-16-30(3)26(23)18-24-27(32(4)31-28(24)30)20-7-10-22(33-5)11-8-20/h6-8,10-11,21,23-27H,9,12-18H2,1-5H3/b19-6+/t21-,23?,24+,25?,26-,27+,29-,30-/m0/s1.

What are the key properties of (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene?

(2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene has a molecular weight of 446.68 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene is sourced from PubChem (CID 11517967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).