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83-48-7 molecular structure
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(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

ChemBase ID: 137412
Molecular Formular: C29H48O
Molecular Mass: 412.69082
Monoisotopic Mass: 412.37051616
SMILES and InChIs

SMILES:
CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C)C(C)C
Canonical SMILES:
CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey:
HCXVJBMSMIARIN-VJSFXXLFSA-N

Cite this record

CBID:137412 http://www.chembase.cn/molecule-137412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
IUPAC Traditional name
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
Synonyms
3β-Hydroxy-24-ethyl-5,22-cholestadiene
5,22-Stigmastadien-3β-ol
Stigmasterin
Stigmasterol
3β-羟基-24-乙基-5,22-胆甾二烯
5,22-豆甾二烯-3β-醇
豆固醇
豆甾醇
CAS Number
83-48-7
EC Number
200-663-8
201-482-7
MDL Number
MFCD00003630
Beilstein Number
2568182
PubChem SID
24870720
162231675
24888468
PubChem CID
6746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) 7.482555 
LogD (pH = 7.4) 7.482555  Log P 7.482555 
Molar Refractivity 130.8827 cm3 Polarizability 51.43686 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
165-167 °C(lit.) expand Show data source
167-169 °C expand Show data source
Optical Rotation
[α]20/D -50±3°, c = 2% in chloroform expand Show data source
[α]22/D -51°, c = 2 in chloroform expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1888 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-38-40-48/20/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H351-H373 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1888 6.1/PG 3 expand Show data source
Storage Temperature
room temp expand Show data source
Gene Information
human ... POLA1(5422), TOP2A(7153)rat ... Polb(29240) expand Show data source
Purity
≥90% (GC) expand Show data source
93% expand Show data source
Concentration
10 mg/mL in chloroform expand Show data source
Grade
analytical standard expand Show data source
technical expand Show data source
Packaging
ampule of 1 mL expand Show data source
Empirical Formula (Hill Notation)
C29H48O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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