1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C49H75NO12 — CID 74045012

About 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 74045012) has the molecular formula C49H75NO12 and a molecular weight of 870.13 g/mol. Its IUPAC name is 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 74045012
• Molecular Formula: C49H75NO12
• Molecular Weight: 870.13 g/mol
• Exact Mass: 869.53
• IUPAC Name: 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O
• InChI: InChI=1S/C49H75NO12/c1-29-14-10-9-11-15-30(2)40(52)26-37-19-17-35(7)49(59,62-37)46(56)47(57)50-21-13-12-16-38(50)48(58)61-44(34(6)24-36-18-20-39(51)45(25-36)60-8)28-43(55)33(5)23-32(4)42(54)27-41(53)31(3)22-29/h9-11,14-15,23,29,31,33-40,42,44-45,51-52,54,59H,12-13,16-22,24-28H2,1-8H3
• InChIKey: UHOYMAQUMOLYAF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 197.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.13
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 74045012) is 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O.

What is the InChIKey of 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is UHOYMAQUMOLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H75NO12/c1-29-14-10-9-11-15-30(2)40(52)26-37-19-17-35(7)49(59,62-37)46(56)47(57)50-21-13-12-16-38(50)48(58)61-44(34(6)24-36-18-20-39(51)45(25-36)60-8)28-43(55)33(5)23-32(4)42(54)27-41(53)31(3)22-29/h9-11,14-15,23,29,31,33-40,42,44-45,51-52,54,59H,12-13,16-22,24-28H2,1-8H3.

What are the key properties of 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 870.13 g/mol, XLogP of 5.90, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 74045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).