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467-55-0 molecular structure
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(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-10'-one

ChemBase ID: 109313
Molecular Formular: C27H42O4
Molecular Mass: 430.61998
Monoisotopic Mass: 430.30830982
SMILES and InChIs

SMILES:
O=C1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@H]2[C@H]2[C@]1([C@@H]1[C@@H](O[C@@]3(OC[C@@H](CC3)C)[C@H]1C)C2)C
Canonical SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C
InChI:
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
InChIKey:
QOLRLLFJMZLYQJ-LOBDNJQFSA-N

Cite this record

CBID:109313 http://www.chembase.cn/molecule-109313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-10'-one
IUPAC Traditional name
hecogenin
Synonyms
HECOGENIN
CAS Number
467-55-0
EC Number
207-392-4
PubChem SID
162095007
PubChem CID
91453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210585 external link Add to cart Please log in.
Data Source Data ID
PubChem 91453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 4.6656017 
LogD (pH = 7.4) 4.6656017  Log P 4.6656017 
Molar Refractivity 120.1091 cm3 Polarizability 48.16152 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 18.296396 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210585 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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