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75069-59-9 molecular structure
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(1R,2R,7R,10R,11R,14S,15R)-14-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 305375
Molecular Formular: C30H50O3
Molecular Mass: 458.7162
Monoisotopic Mass: 458.37599546
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@](CC[C@@H](C(=C)C)O)(O)C)C)C)C)(C)C
Canonical SMILES:
CC(=C)[C@H](CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)O
InChI:
InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1
InChIKey:
WLFYAHQFDJKVSZ-QCIZWGLLSA-N

Cite this record

CBID:305375 http://www.chembase.cn/molecule-305375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,7R,10R,11R,14S,15R)-14-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
(1R,2R,7R,10R,11R,14S,15R)-14-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
Synonyms
20,24-Dihydroxydammar-25-en-3-one
CAS Number
75069-59-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01847
Data Source Data ID Price
BioBioPha
BBP01847 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.399441  H Acceptors
H Donor LogD (pH = 5.5) 6.231353 
LogD (pH = 7.4) 6.231353  Log P 6.231353 
Molar Refractivity 135.2641 cm3 Polarizability 54.14827 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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PATENTS

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