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85287-60-1 molecular structure
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(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione

ChemBase ID: 304068
Molecular Formular: C20H24O6
Molecular Mass: 360.40096
Monoisotopic Mass: 360.15728849
SMILES and InChIs

SMILES:
C1C[C@@]2([C@@H]3[C@]4([C@H]1OC(=O)[C@]15[C@H]4[C@@H](C[C@@H](C1)C(=C)C5=O)O)CO[C@@H]3OC2)C
Canonical SMILES:
C=C1[C@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]3[C@@H]2[C@](CC1)(C)CO3)O
InChI:
InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10?,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1
InChIKey:
VITOUEAQSWAQLD-VFYZIIQLSA-N

Cite this record

CBID:304068 http://www.chembase.cn/molecule-304068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
IUPAC Traditional name
(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
Synonyms
Sculponeatin A
CAS Number
85287-60-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00129
Data Source Data ID Price
BioBioPha
BBP00129 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.847403  H Acceptors
H Donor LogD (pH = 5.5) 1.1656682 
LogD (pH = 7.4) 1.1656681  Log P 1.1656682 
Molar Refractivity 88.9926 cm3 Polarizability 35.887127 Å3
Polar Surface Area 82.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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