16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone

C42H67NO12 — CID 85057840

About 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone

16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone (PubChem CID 85057840) has the molecular formula C42H67NO12 and a molecular weight of 777.99 g/mol. Its IUPAC name is 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone.

Molecular Properties

• Compound Name: 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone
• PubChem CID: 85057840
• Molecular Formula: C42H67NO12
• Molecular Weight: 777.99 g/mol
• Exact Mass: 777.47
• IUPAC Name: 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C42H67NO12/c1-10-29-17-23(2)16-24(3)18-35(52-8)38-36(53-9)20-26(5)42(50,55-38)39(47)40(48)43-15-11-12-30(43)41(49)54-37(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)34(21-28)51-7/h17,19,24,26-32,34-38,44-45,50H,10-16,18,20-22H2,1-9H3
• InChIKey: NHXWKQVTFLWDLA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.99
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
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 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone?

The IUPAC name of 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone (CID 85057840) is 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone.

What is the SMILES notation for 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone?

The canonical SMILES for 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone?

The InChIKey is NHXWKQVTFLWDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67NO12/c1-10-29-17-23(2)16-24(3)18-35(52-8)38-36(53-9)20-26(5)42(50,55-38)39(47)40(48)43-15-11-12-30(43)41(49)54-37(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)34(21-28)51-7/h17,19,24,26-32,34-38,44-45,50H,10-16,18,20-22H2,1-9H3.

What are the key properties of 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone?

16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone has a molecular weight of 777.99 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone is sourced from PubChem (CID 85057840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).