1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone

C45H73N3O11 — CID 123535512

About 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone

1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone (PubChem CID 123535512) has the molecular formula C45H73N3O11 and a molecular weight of 832.09 g/mol. Its IUPAC name is 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone
• PubChem CID: 123535512
• Molecular Formula: C45H73N3O11
• Molecular Weight: 832.09 g/mol
• Exact Mass: 831.52
• IUPAC Name: 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone
• SMILES: C=CCC1CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(=O)CC1/N=N/C)C(C)CC2OC
• InChI: InChI=1S/C45H73N3O11/c1-11-14-32-20-26(2)19-27(3)21-38(56-9)41-39(57-10)23-29(5)45(54,59-41)42(51)43(52)48-18-13-12-15-34(48)44(53)58-40(30(6)36(50)25-33(32)47-46-7)28(4)22-31-16-17-35(49)37(24-31)55-8/h11,22,26-27,29-35,37-41,49,54H,1,12-21,23-25H2,2-10H3/b28-22?,47-46+
• InChIKey: CPLOESBTPZYVNQ-JTWGOEQMSA-N
• XLogP: 5.81
• TPSA: 182.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.09
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone?

The IUPAC name of 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone (CID 123535512) is 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone.

What is the SMILES notation for 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone?

The canonical SMILES for 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone is C=CCC1CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(=O)CC1/N=N/C)C(C)CC2OC.

What is the InChIKey of 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone?

The InChIKey is CPLOESBTPZYVNQ-JTWGOEQMSA-N. The full InChI is InChI=1S/C45H73N3O11/c1-11-14-32-20-26(2)19-27(3)21-38(56-9)41-39(57-10)23-29(5)45(54,59-41)42(51)43(52)48-18-13-12-15-34(48)44(53)58-40(30(6)36(50)25-33(32)47-46-7)28(4)22-31-16-17-35(49)37(24-31)55-8/h11,22,26-27,29-35,37-41,49,54H,1,12-21,23-25H2,2-10H3/b28-22?,47-46+.

What are the key properties of 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone?

1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone has a molecular weight of 832.09 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-(methyldiazenyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosane-2,3,10,14-tetrone is sourced from PubChem (CID 123535512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).