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2061-64-5 molecular structure
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(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

ChemBase ID: 127287
Molecular Formular: C28H44O3
Molecular Mass: 428.64716
Monoisotopic Mass: 428.32904527
SMILES and InChIs

SMILES:
O[C@@H]1C[C@]23OO[C@]4(C=C2)[C@@H]([C@]3(CC1)C)CC[C@]1(C)[C@@H]([C@@H](C=C[C@H](C)C(C)C)C)CC[C@@H]41
Canonical SMILES:
O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C=C3)C
InChI:
InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
InChIKey:
VXOZCESVZIRHCJ-SSMQBEIBSA-N

Cite this record

CBID:127287 http://www.chembase.cn/molecule-127287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
IUPAC Traditional name
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
ergosterol peroxide
Synonyms
Ergosterol peroxide
5,8-Epidioxyergosta-6,22-dien-3-ol
Ergosterol peroxide
CAS Number
2061-64-5
PubChem SID
162221608
PubChem CID
233185
5351516
CHEMBL
434750
Chemspider ID
4508532
Wikipedia Title
Ergosterol_peroxide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP00085 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.149026  H Acceptors
H Donor LogD (pH = 5.5) 6.347939 
LogD (pH = 7.4) 6.347939  Log P 6.347939 
Molar Refractivity 126.8241 cm3 Polarizability 50.184464 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Boiling Point
499.7 °C@760mmHg expand Show data source
Flash Point
256 °C expand Show data source
Density
1.08g/cm3 expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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