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55050-69-6 molecular structure
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6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol

ChemBase ID: 304379
Molecular Formular: C30H52O3
Molecular Mass: 460.73208
Monoisotopic Mass: 460.39164552
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CCC(C(C)(C)O)O)C)C)C)(C)C)O
Canonical SMILES:
C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(C(O)(C)C)O
InChI:
InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25?,28+,29-,30-/m1/s1
InChIKey:
ASMOUVFUKZIYNJ-OGQSGURPSA-N

Cite this record

CBID:304379 http://www.chembase.cn/molecule-304379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
IUPAC Traditional name
6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
Synonyms
Dammar-20(21)-ene-3β,24,25-triol
CAS Number
55050-69-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00544
Data Source Data ID Price
BioBioPha
BBP00544 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8424425  H Acceptors
H Donor LogD (pH = 5.5) 5.667825 
LogD (pH = 7.4) 5.667825  Log P 5.667825 
Molar Refractivity 136.0864 cm3 Polarizability 54.697117 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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PATENTS

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