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53755-76-3 molecular structure
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(1S,6R,8S,9R,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-8,9,19-triol

ChemBase ID: 304843
Molecular Formular: C30H50O4
Molecular Mass: 474.7156
Monoisotopic Mass: 474.37091008
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)(C[C@H]([C@H](C3(C)C)O)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)C[C@@H](O)[C@H](C3(C)C)O)C1)C)C
InChI:
InChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
InChIKey:
MRQRSMCZZRLXJG-AGTZBQNOSA-N

Cite this record

CBID:304843 http://www.chembase.cn/molecule-304843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6R,8S,9R,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-8,9,19-triol
IUPAC Traditional name
(1S,6R,8S,9R,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-8,9,19-triol
Synonyms
14-Serratene-3,20,21,24-tetrol. Lycoclavinol
Lyclaninol
CAS Number
53755-76-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01156
Data Source Data ID Price
BioBioPha
BBP01156 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.570504  H Acceptors
H Donor LogD (pH = 5.5) 3.9611766 
LogD (pH = 7.4) 3.9611762  Log P 3.9611766 
Molar Refractivity 136.6849 cm3 Polarizability 54.57412 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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PATENTS

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