[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C29H40O7 — CID 146191415

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)Cc2ccccc2)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C29H40O7/c1-20(10-9-16-28(4,33)19-23-11-7-6-8-12-23)27-21(2)13-14-25(35-22(3)30)29(5,34)17-15-24(31)18-26(32)36-27/h6-14,16,21,24-25,27,31,33-34H,15,17-19H2,1-5H3/b14-13+,16-9+,20-10+/t21-,24+,25-,27+,28?,29+/m0/s1
InChIKeyIBWVOWIKMMBTKJ-FHAZBIBVSA-N
MW500.63 g/mol
LogP3.81
Rot. Bonds6

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 146191415) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID146191415
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)Cc2ccccc2)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C29H40O7/c1-20(10-9-16-28(4,33)19-23-11-7-6-8-12-23)27-21(2)13-14-25(35-22(3)30)29(5,34)17-15-24(31)18-26(32)36-27/h6-14,16,21,24-25,27,31,33-34H,15,17-19H2,1-5H3/b14-13+,16-9+,20-10+/t21-,24+,25-,27+,28?,29+/m0/s1
InChIKeyIBWVOWIKMMBTKJ-FHAZBIBVSA-N
XLogP3.81
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-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 [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 146191415) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)Cc2ccccc2)OC(=O)C[C@H](O)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is IBWVOWIKMMBTKJ-FHAZBIBVSA-N. The full InChI is InChI=1S/C29H40O7/c1-20(10-9-16-28(4,33)19-23-11-7-6-8-12-23)27-21(2)13-14-25(35-22(3)30)29(5,34)17-15-24(31)18-26(32)36-27/h6-14,16,21,24-25,27,31,33-34H,15,17-19H2,1-5H3/b14-13+,16-9+,20-10+/t21-,24+,25-,27+,28?,29+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 500.63 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 146191415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).