Vesiculosin
Basic information
- CAS
96935-20-5- Standard SMILES
C=C(C)C1(O)CC(C)C2(O)C(C1OC(=O)/C=C/C=C/CCCCC)C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC12- InChIKey
GTNHSMYOEDNTOZ-AQASXUMVSA-N- Molecular formula
- C30H42O9
- Average molar mass
- 546.6 g/mol
- Monoisotopic mass
- 546.28288291
Overview
Vesiculosin has been reported in Diarthron vesiculosum with data available.
Names & identifiers
- Preferred name
- Vesiculosin
- IUPAC
- [5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate
- English name
- vesiculosin
- Molecular formula
- C30H42O9
- Molecular weight
- 546.64908
Names & synonyms
Vesiculosin96935-20-5[5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate(5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo(9.4.0.02,4.06,10)pentadec-8-en-15-yl) (2E,4E)-deca-2,4-dienoateRefChem:1941492,4-Decadienoic acid, 1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydro-3,6,6a,9b-tetrahydroxy-5a-(hydroxymethyl)-1,8-dimethyl-3-(1-methylethenyl)-7-oxobenz(7,8)azuleno(5,6-b)oxiren-4-yl ester, (1R-(1alpha,3alpha,4alpha,4abeta,4bbeta,5abeta,6beta,6a))NSC374342NSC-374342VESCULOSIN (B671071K103)B671071K1032,4-Decadienoic acid, 1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydro-3,6,6a,9b-tetrahydroxy-5a-(hydroxymethyl)-1,8-dimethyl-3-(1-methylethenyl)-7-oxobenz(7,8)azuleno(5,6-b)oxiren-4-yl ester, (1R-(1alpha,3alpha,4alpha,4abeta,4bbeta,5abeta,6beta,6abeta,9aalpha,9balpha))-PubChem ID: 5477990
Database identifiers
- CAS
96935-20-5
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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