(16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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

C52H81NO14 — CID 10234895

About (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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

(16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 10234895) has the molecular formula C52H81NO14 and a molecular weight of 944.21 g/mol. Its IUPAC name is (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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: (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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: 10234895
• Molecular Formula: C52H81NO14
• Molecular Weight: 944.21 g/mol
• Exact Mass: 943.57
• IUPAC Name: (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1OCCO
• InChI: InChI=1S/C52H81NO14/c1-31-15-11-10-12-16-32(2)41(55)29-39-20-18-37(7)52(62,67-39)49(59)50(60)53-22-14-13-17-40(53)51(61)66-44(34(4)27-38-19-21-43(65-24-23-54)45(28-38)63-8)30-42(56)33(3)26-36(6)47(58)48(64-9)46(57)35(5)25-31/h10-12,15-16,26,31,33-35,37-41,43-45,47-48,54-55,58,62H,13-14,17-25,27-30H2,1-9H3/b12-10+,15-11-,32-16+,36-26+
• InChIKey: IENBGEQGDJTPQU-IAYQRTNVSA-N
• XLogP: 5.54
• TPSA: 215.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.21
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 10234895) is (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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)C(OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1OCCO.

What is the InChIKey of (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 IENBGEQGDJTPQU-IAYQRTNVSA-N. The full InChI is InChI=1S/C52H81NO14/c1-31-15-11-10-12-16-32(2)41(55)29-39-20-18-37(7)52(62,67-39)49(59)50(60)53-22-14-13-17-40(53)51(61)66-44(34(4)27-38-19-21-43(65-24-23-54)45(28-38)63-8)30-42(56)33(3)26-36(6)47(58)48(64-9)46(57)35(5)25-31/h10-12,15-16,26,31,33-35,37-41,43-45,47-48,54-55,58,62H,13-14,17-25,27-30H2,1-9H3/b12-10+,15-11-,32-16+,36-26+.

What are the key properties of (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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?

(16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 944.21 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (16E,24E,26E,28E)-1,18,30-trihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 10234895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).