(9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one

C29H48O7 — CID 11454998

IUPAC(9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)C(C)C(O)CCC(C)(O)C(O)/C=C/C1C
InChIInChI=1S/C29H48O7/c1-8-22(30)20(5)27-24(35-27)16-17(2)10-9-11-18(3)26-19(4)12-13-25(32)29(7,34)15-14-23(31)21(6)28(33)36-26/h9-13,17,19-27,30-32,34H,8,14-16H2,1-7H3/b10-9+,13-12+,18-11+
InChIKeyVHBRTKVFIAIYGJ-GPFOKXNUSA-N
MW508.70 g/mol
LogP3.70
Rot. Bonds8

About (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one

(9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 11454998) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one
PubChem CID11454998
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Name(9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)C(C)C(O)CCC(C)(O)C(O)/C=C/C1C
InChIInChI=1S/C29H48O7/c1-8-22(30)20(5)27-24(35-27)16-17(2)10-9-11-18(3)26-19(4)12-13-25(32)29(7,34)15-14-23(31)21(6)28(33)36-26/h9-13,17,19-27,30-32,34H,8,14-16H2,1-7H3/b10-9+,13-12+,18-11+
InChIKeyVHBRTKVFIAIYGJ-GPFOKXNUSA-N
XLogP3.70
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-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 (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one (CID 11454998) is (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)C(C)C(O)CCC(C)(O)C(O)/C=C/C1C.
What is the InChIKey of (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is VHBRTKVFIAIYGJ-GPFOKXNUSA-N. The full InChI is InChI=1S/C29H48O7/c1-8-22(30)20(5)27-24(35-27)16-17(2)10-9-11-18(3)26-19(4)12-13-25(32)29(7,34)15-14-23(31)21(6)28(33)36-26/h9-13,17,19-27,30-32,34H,8,14-16H2,1-7H3/b10-9+,13-12+,18-11+.
What are the key properties of (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one?
(9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 508.70 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4,7,8-trihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,11-trimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 11454998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).