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

C28H38N2O — CID 102481294

IUPAC(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESCc1ccc(N2N=C3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C28H38N2O/c1-17-5-8-20(9-6-17)30-18(2)26-25(29-30)16-24-22-10-7-19-15-21(31)11-13-27(19,3)23(22)12-14-28(24,26)4/h5-9,18,21-24,26,31H,10-16H2,1-4H3/t18-,21-,22+,23-,24-,26-,27-,28-/m0/s1
InChIKeySYZSTNUTXAOIHS-KWBUDKQVSA-N
MW418.63 g/mol
LogP6.11
Rot. Bonds1

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

(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (PubChem CID 102481294) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.

Molecular Properties

Compound Name(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
PubChem CID102481294
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESCc1ccc(N2N=C3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C28H38N2O/c1-17-5-8-20(9-6-17)30-18(2)26-25(29-30)16-24-22-10-7-19-15-21(31)11-13-27(19,3)23(22)12-14-28(24,26)4/h5-9,18,21-24,26,31H,10-16H2,1-4H3/t18-,21-,22+,23-,24-,26-,27-,28-/m0/s1
InChIKeySYZSTNUTXAOIHS-KWBUDKQVSA-N
XLogP6.11
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (CID 102481294) is (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.
What is the SMILES notation for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The canonical SMILES for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is Cc1ccc(N2N=C3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)cc1.
What is the InChIKey of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The InChIKey is SYZSTNUTXAOIHS-KWBUDKQVSA-N. The full InChI is InChI=1S/C28H38N2O/c1-17-5-8-20(9-6-17)30-18(2)26-25(29-30)16-24-22-10-7-19-15-21(31)11-13-27(19,3)23(22)12-14-28(24,26)4/h5-9,18,21-24,26,31H,10-16H2,1-4H3/t18-,21-,22+,23-,24-,26-,27-,28-/m0/s1.
What are the key properties of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol has a molecular weight of 418.63 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(4-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is sourced from PubChem (CID 102481294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).