(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

C40H65NO9 — CID 52950818

IUPAC(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESC/C=C/C(O)C(C)/C=C/C(=N\OC)C(C)C(O)C(C)C1OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(CC)C(O)C(C)C/C(C)=C/C=C/C1OC
InChIInChI=1S/C40H65NO9/c1-13-16-33(42)26(5)19-20-32(41-49-12)29(8)38(45)30(9)39-34(47-10)18-15-17-24(3)21-27(6)36(43)31(14-2)37(44)28(7)22-25(4)23-35(48-11)40(46)50-39/h13,15-20,22-23,26-31,33-34,36-39,42-45H,14,21H2,1-12H3/b16-13+,18-15+,20-19+,24-17+,25-22+,35-23-,41-32+
InChIKeyDGRLAPOMRSTBKD-RIDBUNHASA-N
MW703.96 g/mol
LogP6.08
Rot. Bonds12

About (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (PubChem CID 52950818) has the molecular formula C40H65NO9 and a molecular weight of 703.96 g/mol. Its IUPAC name is (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
PubChem CID52950818
Molecular FormulaC40H65NO9
Molecular Weight703.96 g/mol
Exact Mass703.47
IUPAC Name(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESC/C=C/C(O)C(C)/C=C/C(=N\OC)C(C)C(O)C(C)C1OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(CC)C(O)C(C)C/C(C)=C/C=C/C1OC
InChIInChI=1S/C40H65NO9/c1-13-16-33(42)26(5)19-20-32(41-49-12)29(8)38(45)30(9)39-34(47-10)18-15-17-24(3)21-27(6)36(43)31(14-2)37(44)28(7)22-25(4)23-35(48-11)40(46)50-39/h13,15-20,22-23,26-31,33-34,36-39,42-45H,14,21H2,1-12H3/b16-13+,18-15+,20-19+,24-17+,25-22+,35-23-,41-32+
InChIKeyDGRLAPOMRSTBKD-RIDBUNHASA-N
XLogP6.08
TPSA147.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.96
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The IUPAC name of (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (CID 52950818) is (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.
What is the SMILES notation for (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The canonical SMILES for (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is C/C=C/C(O)C(C)/C=C/C(=N\OC)C(C)C(O)C(C)C1OC(=O)/C(OC)=C/C(C)=C/C(C)C(O)C(CC)C(O)C(C)C/C(C)=C/C=C/C1OC.
What is the InChIKey of (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The InChIKey is DGRLAPOMRSTBKD-RIDBUNHASA-N. The full InChI is InChI=1S/C40H65NO9/c1-13-16-33(42)26(5)19-20-32(41-49-12)29(8)38(45)30(9)39-34(47-10)18-15-17-24(3)21-27(6)36(43)31(14-2)37(44)28(7)22-25(4)23-35(48-11)40(46)50-39/h13,15-20,22-23,26-31,33-34,36-39,42-45H,14,21H2,1-12H3/b16-13+,18-15+,20-19+,24-17+,25-22+,35-23-,41-32+.
What are the key properties of (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one has a molecular weight of 703.96 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-methoxyimino-4,8-dimethyldodeca-6,10-dien-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is sourced from PubChem (CID 52950818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).