(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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

C39H63NO9 — CID 52950817

IUPAC(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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\O)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/C39H63NO9/c1-12-15-32(41)25(5)18-19-31(40-46)28(8)37(44)29(9)38-33(47-10)17-14-16-23(3)20-26(6)35(42)30(13-2)36(43)27(7)21-24(4)22-34(48-11)39(45)49-38/h12,14-19,21-22,25-30,32-33,35-38,41-44,46H,13,20H2,1-11H3/b15-12+,17-14+,19-18+,23-16+,24-21+,34-22-,40-31+
InChIKeyQTFPKUGAEBUXMQ-BDJZCDKUSA-N
MW689.93 g/mol
LogP5.91
Rot. Bonds11

About (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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-hydroxyimino-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 52950817) has the molecular formula C39H63NO9 and a molecular weight of 689.93 g/mol. Its IUPAC name is (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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-hydroxyimino-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 CID52950817
Molecular FormulaC39H63NO9
Molecular Weight689.93 g/mol
Exact Mass689.45
IUPAC Name(3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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\O)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/C39H63NO9/c1-12-15-32(41)25(5)18-19-31(40-46)28(8)37(44)29(9)38-33(47-10)17-14-16-23(3)20-26(6)35(42)30(13-2)36(43)27(7)21-24(4)22-34(48-11)39(45)49-38/h12,14-19,21-22,25-30,32-33,35-38,41-44,46H,13,20H2,1-11H3/b15-12+,17-14+,19-18+,23-16+,24-21+,34-22-,40-31+
InChIKeyQTFPKUGAEBUXMQ-BDJZCDKUSA-N
XLogP5.91
TPSA158.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.93
LogP ≤ 55.91
H-Bond Donors ≤ 55
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': 'oxime_1', '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-hydroxyimino-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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-hydroxyimino-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 52950817) is (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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-hydroxyimino-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-hydroxyimino-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\O)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-hydroxyimino-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 QTFPKUGAEBUXMQ-BDJZCDKUSA-N. The full InChI is InChI=1S/C39H63NO9/c1-12-15-32(41)25(5)18-19-31(40-46)28(8)37(44)29(9)38-33(47-10)17-14-16-23(3)20-26(6)35(42)30(13-2)36(43)27(7)21-24(4)22-34(48-11)39(45)49-38/h12,14-19,21-22,25-30,32-33,35-38,41-44,46H,13,20H2,1-11H3/b15-12+,17-14+,19-18+,23-16+,24-21+,34-22-,40-31+.
What are the key properties of (3Z,5E,13E,15E)-18-[(5E,6E,10E)-3,9-dihydroxy-5-hydroxyimino-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-hydroxyimino-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 689.93 g/mol, XLogP of 5.91, 11 rotatable bonds, 5 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-hydroxyimino-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 52950817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).