(1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol

C30H44N2O — CID 10411402

About (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol

(1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol (PubChem CID 10411402) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol.

Molecular Properties

• Compound Name: (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol
• PubChem CID: 10411402
• Molecular Formula: C30H44N2O
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.35
• IUPAC Name: (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol
• SMILES: O[C@@H]1CN2CC/C=C\C/C=C\C/C=C\CCC3=C[C@@H]4CN5CCCC/C=C\CC[C@@](C2)([C@@H]14)[C@@H]35
• InChI: InChI=1S/C30H44N2O/c33-27-23-31-19-15-11-7-4-2-1-3-5-9-13-17-25-21-26-22-32-20-16-12-8-6-10-14-18-30(24-31,28(26)27)29(25)32/h1-2,5-7,9-11,21,26-29,33H,3-4,8,12-20,22-24H2/b2-1-,9-5-,10-6-,11-7-/t26-,27-,28-,29-,30-/m1/s1
• InChIKey: QESBCAGTXAIIFT-UMXWDVKOSA-N
• XLogP: 5.66
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	5.66
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,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol?

The IUPAC name of (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol (CID 10411402) is (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol.

What is the SMILES notation for (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol?

The canonical SMILES for (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol is O[C@@H]1CN2CC/C=C\C/C=C\C/C=C\CCC3=C[C@@H]4CN5CCCC/C=C\CC[C@@](C2)([C@@H]14)[C@@H]35.

What is the InChIKey of (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol?

The InChIKey is QESBCAGTXAIIFT-UMXWDVKOSA-N. The full InChI is InChI=1S/C30H44N2O/c33-27-23-31-19-15-11-7-4-2-1-3-5-9-13-17-25-21-26-22-32-20-16-12-8-6-10-14-18-30(24-31,28(26)27)29(25)32/h1-2,5-7,9-11,21,26-29,33H,3-4,8,12-20,22-24H2/b2-1-,9-5-,10-6-,11-7-/t26-,27-,28-,29-,30-/m1/s1.

What are the key properties of (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol?

(1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol has a molecular weight of 448.70 g/mol, XLogP of 5.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol is sourced from PubChem (CID 10411402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).