(16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone

C52H83NO12 — CID 91570496

About (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone

(16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (PubChem CID 91570496) has the molecular formula C52H83NO12 and a molecular weight of 914.23 g/mol. Its IUPAC name is (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

Molecular Properties

• Compound Name: (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
• PubChem CID: 91570496
• Molecular Formula: C52H83NO12
• Molecular Weight: 914.23 g/mol
• Exact Mass: 913.59
• IUPAC Name: (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
• SMILES: COC1CC2CCC(C)C(O)(O2)C(C)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=CC=C1C
• InChI: InChI=1S/C52H83NO12/c1-31-17-13-12-14-18-32(2)44(61-9)29-40-22-20-37(7)52(60,65-40)38(8)50(58)53-24-16-15-19-41(53)51(59)64-45(34(4)27-39-21-23-42(54)46(28-39)62-10)30-43(55)33(3)26-36(6)48(57)49(63-11)47(56)35(5)25-31/h12-14,17-18,26,31,33-35,37-42,44-46,48-49,54,57,60H,15-16,19-25,27-30H2,1-11H3/b14-12?,17-13+,32-18?,36-26-
• InChIKey: GCTVOHSFPDGOIW-TXXLYPNTSA-N
• XLogP: 7.25
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.23
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The IUPAC name of (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (CID 91570496) is (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

What is the SMILES notation for (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The canonical SMILES for (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is COC1CC2CCC(C)C(O)(O2)C(C)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=CC=C1C.

What is the InChIKey of (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The InChIKey is GCTVOHSFPDGOIW-TXXLYPNTSA-N. The full InChI is InChI=1S/C52H83NO12/c1-31-17-13-12-14-18-32(2)44(61-9)29-40-22-20-37(7)52(60,65-40)38(8)50(58)53-24-16-15-19-41(53)51(59)64-45(34(4)27-39-21-23-42(54)46(28-39)62-10)30-43(55)33(3)26-36(6)48(57)49(63-11)47(56)35(5)25-31/h12-14,17-18,26,31,33-35,37-42,44-46,48-49,54,57,60H,15-16,19-25,27-30H2,1-11H3/b14-12?,17-13+,32-18?,36-26-.

What are the key properties of (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

(16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone has a molecular weight of 914.23 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-2,15,17,21,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is sourced from PubChem (CID 91570496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).