[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate

C32H50O10 — CID 118075297

IUPAC[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(O)/C=C/C1C
InChIInChI=1S/C32H50O10/c1-9-25(40-23(6)34)21(4)30-26(41-30)18-31(7,37)15-10-11-19(2)29-20(3)12-13-27(35)32(8,38)16-14-24(39-22(5)33)17-28(36)42-29/h10-13,15,20-21,24-27,29-30,35,37-38H,9,14,16-18H2,1-8H3/b13-12+,15-10+,19-11+
InChIKeyHLWHVHBRXPJCIO-LIXUXYNVSA-N
MW594.74 g/mol
LogP3.71
Rot. Bonds10

About [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate

[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (PubChem CID 118075297) has the molecular formula C32H50O10 and a molecular weight of 594.74 g/mol. Its IUPAC name is [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.

Molecular Properties

Compound Name[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
PubChem CID118075297
Molecular FormulaC32H50O10
Molecular Weight594.74 g/mol
Exact Mass594.34
IUPAC Name[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
SMILESCCC(OC(C)=O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(O)/C=C/C1C
InChIInChI=1S/C32H50O10/c1-9-25(40-23(6)34)21(4)30-26(41-30)18-31(7,37)15-10-11-19(2)29-20(3)12-13-27(35)32(8,38)16-14-24(39-22(5)33)17-28(36)42-29/h10-13,15,20-21,24-27,29-30,35,37-38H,9,14,16-18H2,1-8H3/b13-12+,15-10+,19-11+
InChIKeyHLWHVHBRXPJCIO-LIXUXYNVSA-N
XLogP3.71
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate 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)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The IUPAC name of [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (CID 118075297) is [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.
What is the SMILES notation for [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The canonical SMILES for [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is CCC(OC(C)=O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(OC(C)=O)CCC(C)(O)C(O)/C=C/C1C.
What is the InChIKey of [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
The InChIKey is HLWHVHBRXPJCIO-LIXUXYNVSA-N. The full InChI is InChI=1S/C32H50O10/c1-9-25(40-23(6)34)21(4)30-26(41-30)18-31(7,37)15-10-11-19(2)29-20(3)12-13-27(35)32(8,38)16-14-24(39-22(5)33)17-28(36)42-29/h10-13,15,20-21,24-27,29-30,35,37-38H,9,14,16-18H2,1-8H3/b13-12+,15-10+,19-11+.
What are the key properties of [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?
[(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate has a molecular weight of 594.74 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-12-[(2E,4E)-7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is sourced from PubChem (CID 118075297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).