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(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol
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ChemBase ID:
304782
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Molecular Formular:
C30H50O3
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Molecular Mass:
458.7162
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Monoisotopic Mass:
458.37599546
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SMILES and InChIs
SMILES:
C1[C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(CO)C)O
Canonical SMILES:
OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C
InChI:
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
InChIKey:
VYUNCIDAMBNEFU-HGUPHKDTSA-N
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Cite this record
CBID:304782 http://www.chembase.cn/molecule-304782.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol
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IUPAC Traditional name
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(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol
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Synonyms
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14-Serratene-3,21,24-triol
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Lycoclavanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.485962
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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5.03608
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LogD (pH = 7.4)
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5.03608
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Log P
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5.0360804
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Molar Refractivity
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135.3234 cm3
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Polarizability
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53.963737 Å3
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Polar Surface Area
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60.69 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Cryst.
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Show
data source
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Purity
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98.5
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent