(1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol

C32H50N2O — CID 11317573

About (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol

(1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol (PubChem CID 11317573) has the molecular formula C32H50N2O and a molecular weight of 478.77 g/mol. Its IUPAC name is (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol.

Molecular Properties

• Compound Name: (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol
• PubChem CID: 11317573
• Molecular Formula: C32H50N2O
• Molecular Weight: 478.77 g/mol
• Exact Mass: 478.39
• IUPAC Name: (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol
• SMILES: OC1/C=C\C=C/CCN2C[C@H]3C=C4CCCCCCCCCC/C=C\CCN5CC[C@H]3[C@@](C1)(C5)[C@@H]42
• InChI: InChI=1S/C32H50N2O/c35-29-18-14-10-12-16-21-34-25-28-23-27-17-13-9-7-5-3-1-2-4-6-8-11-15-20-33-22-19-30(28)32(24-29,26-33)31(27)34/h8,10-12,14,18,23,28-31,35H,1-7,9,13,15-17,19-22,24-26H2/b11-8-,12-10-,18-14-/t28-,29?,30-,31-,32-/m1/s1
• InChIKey: WBCLIGFNMAKNES-YKHBYRFOSA-N
• XLogP: 6.66
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.77
LogP ≤ 5	6.66
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,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol?

The IUPAC name of (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol (CID 11317573) is (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol.

What is the SMILES notation for (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol?

The canonical SMILES for (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol is OC1/C=C\C=C/CCN2C[C@H]3C=C4CCCCCCCCCC/C=C\CCN5CC[C@H]3[C@@](C1)(C5)[C@@H]42.

What is the InChIKey of (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol?

The InChIKey is WBCLIGFNMAKNES-YKHBYRFOSA-N. The full InChI is InChI=1S/C32H50N2O/c35-29-18-14-10-12-16-21-34-25-28-23-27-17-13-9-7-5-3-1-2-4-6-8-11-15-20-33-22-19-30(28)32(24-29,26-33)31(27)34/h8,10-12,14,18,23,28-31,35H,1-7,9,13,15-17,19-22,24-26H2/b11-8-,12-10-,18-14-/t28-,29?,30-,31-,32-/m1/s1.

What are the key properties of (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol?

(1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol has a molecular weight of 478.77 g/mol, XLogP of 6.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,14Z,21R,22S,27Z,29Z)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol is sourced from PubChem (CID 11317573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).