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545-48-2 molecular structure
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(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

ChemBase ID: 157793
Molecular Formular: C30H50O2
Molecular Mass: 442.7168
Monoisotopic Mass: 442.38108084
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)CO)C)C)(C)C)O
Canonical SMILES:
OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C
InChI:
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
InChIKey:
PSZDOEIIIJFCFE-OSQDELBUSA-N

Cite this record

CBID:157793 http://www.chembase.cn/molecule-157793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
IUPAC Traditional name
erythrodiol
Synonyms
Olean-12-ene-3β,28-diol
Erythrodiol
齐墩果烷-12-烯-3β,28-二醇
高根二醇
CAS Number
545-48-2
EC Number
208-890-4
MDL Number
MFCD00017294
Beilstein Number
2340203
PubChem SID
24846293
162251930
PubChem CID
101761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.920778  H Acceptors
H Donor LogD (pH = 5.5) 6.12237 
LogD (pH = 7.4) 6.12237  Log P 6.12237 
Molar Refractivity 133.682 cm3 Polarizability 53.36447 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
230-231 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
mouse ... Nos2(18126) expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
98.0 expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C30H50O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 09258 external link
Application
reference material for the analytical determination of olive oil

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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