(1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one

C40H64N2O9 — CID 90327223

About (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one

(1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one (PubChem CID 90327223) has the molecular formula C40H64N2O9 and a molecular weight of 716.96 g/mol. Its IUPAC name is (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one.

Molecular Properties

• Compound Name: (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one
• PubChem CID: 90327223
• Molecular Formula: C40H64N2O9
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.46
• IUPAC Name: (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one
• SMILES: C/C=C/C(O)C(C)/C=C/C(=N\OCCN)C(C)C(O)C(C)C1OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(CC)C2O/C(=C/C=C/C1OC)CC2C
• InChI: InChI=1S/C40H64N2O9/c1-11-14-33(43)25(4)17-18-32(42-49-20-19-41)28(7)37(45)29(8)39-34(47-9)16-13-15-30-23-27(6)38(50-30)31(12-2)36(44)26(5)21-24(3)22-35(48-10)40(46)51-39/h11,13-18,21-22,25-29,31,33-34,36-39,43-45H,12,19-20,23,41H2,1-10H3/b14-11+,16-13+,18-17+,24-21+,30-15+,35-22-,42-32+
• InChIKey: OKDIGOQJZDLBJP-SOACEPQGSA-N
• XLogP: 5.39
• TPSA: 162.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one?

The IUPAC name of (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one (CID 90327223) is (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one.

What is the SMILES notation for (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one?

The canonical SMILES for (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one is C/C=C/C(O)C(C)/C=C/C(=N\OCCN)C(C)C(O)C(C)C1OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(CC)C2O/C(=C/C=C/C1OC)CC2C.

What is the InChIKey of (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one?

The InChIKey is OKDIGOQJZDLBJP-SOACEPQGSA-N. The full InChI is InChI=1S/C40H64N2O9/c1-11-14-33(43)25(4)17-18-32(42-49-20-19-41)28(7)37(45)29(8)39-34(47-9)16-13-15-30-23-27(6)38(50-30)31(12-2)36(44)26(5)21-24(3)22-35(48-10)40(46)51-39/h11,13-18,21-22,25-29,31,33-34,36-39,43-45H,12,19-20,23,41H2,1-10H3/b14-11+,16-13+,18-17+,24-21+,30-15+,35-22-,42-32+.

What are the key properties of (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one?

(1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one has a molecular weight of 716.96 g/mol, XLogP of 5.39, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E,9Z,11E)-6-[(5E,6E,10E)-5-(2-aminoethoxyimino)-3,9-dihydroxy-4,8-dimethyldodeca-6,10-dien-2-yl]-15-ethyl-14-hydroxy-5,9-dimethoxy-11,13,17-trimethyl-7,19-dioxabicyclo[14.2.1]nonadeca-1,3,9,11-tetraen-8-one is sourced from PubChem (CID 90327223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).