18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

C51H79NO12 — CID 91403884

About 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone

18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 91403884) has the molecular formula C51H79NO12 and a molecular weight of 898.19 g/mol. Its IUPAC name is 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 91403884
• Molecular Formula: C51H79NO12
• Molecular Weight: 898.19 g/mol
• Exact Mass: 897.56
• IUPAC Name: 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1CC2CCC(C)C(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C
• InChI: InChI=1S/C51H79NO12/c1-30-16-12-11-13-17-31(2)42(60-8)28-38-21-19-32(3)48(63-38)47(57)50(58)52-23-15-14-18-39(52)51(59)64-43(34(5)26-37-20-22-40(53)44(27-37)61-9)29-41(54)33(4)25-36(7)46(56)49(62-10)45(55)35(6)24-30/h11-13,16-17,25,30,32,34-40,42-44,46,48-49,53,56H,14-15,18-24,26-29H2,1-10H3
• InChIKey: KPTQAIKHTRCTFX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.19
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 91403884) is 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC2CCC(C)C(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C.

What is the InChIKey of 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is KPTQAIKHTRCTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H79NO12/c1-30-16-12-11-13-17-31(2)42(60-8)28-38-21-19-32(3)48(63-38)47(57)50(58)52-23-15-14-18-39(52)51(59)64-43(34(5)26-37-20-22-40(53)44(27-37)61-9)29-41(54)33(4)25-36(7)46(56)49(62-10)45(55)35(6)24-30/h11-13,16-17,25,30,32,34-40,42-44,46,48-49,53,56H,14-15,18-24,26-29H2,1-10H3.

What are the key properties of 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone?

18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 898.19 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 91403884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).