(4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one

C27H42O5 — CID 57330198

IUPAC(4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one
SMILESC/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C[C@@H](O)C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H42O5/c1-6-7-12-21(3)16-25-14-11-9-8-10-13-20(2)15-22(4)26(31-5)18-23(28)17-24(29)19-27(30)32-25/h6-11,15-16,20,23-26,28-29H,12-14,17-19H2,1-5H3/b7-6+,10-8+,11-9+,21-16-,22-15+/t20-,23-,24+,25+,26-/m0/s1
InChIKeyHFNYYLCGJMWNON-UQGXUCOUSA-N
MW446.63 g/mol
LogP5.21
Rot. Bonds4

About (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one

(4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one (PubChem CID 57330198) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one.

Molecular Properties

Compound Name(4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one
PubChem CID57330198
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one
SMILESC/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C[C@@H](O)C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H42O5/c1-6-7-12-21(3)16-25-14-11-9-8-10-13-20(2)15-22(4)26(31-5)18-23(28)17-24(29)19-27(30)32-25/h6-11,15-16,20,23-26,28-29H,12-14,17-19H2,1-5H3/b7-6+,10-8+,11-9+,21-16-,22-15+/t20-,23-,24+,25+,26-/m0/s1
InChIKeyHFNYYLCGJMWNON-UQGXUCOUSA-N
XLogP5.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-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 (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one?
The IUPAC name of (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one (CID 57330198) is (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one.
What is the SMILES notation for (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one?
The canonical SMILES for (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one is C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C[C@@H](O)C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one?
The InChIKey is HFNYYLCGJMWNON-UQGXUCOUSA-N. The full InChI is InChI=1S/C27H42O5/c1-6-7-12-21(3)16-25-14-11-9-8-10-13-20(2)15-22(4)26(31-5)18-23(28)17-24(29)19-27(30)32-25/h6-11,15-16,20,23-26,28-29H,12-14,17-19H2,1-5H3/b7-6+,10-8+,11-9+,21-16-,22-15+/t20-,23-,24+,25+,26-/m0/s1.
What are the key properties of (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one?
(4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one has a molecular weight of 446.63 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one is sourced from PubChem (CID 57330198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).