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22415-24-3 molecular structure
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(1R,2R,5R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate

ChemBase ID: 305560
Molecular Formular: C32H50O5
Molecular Mass: 514.7364
Monoisotopic Mass: 514.3658247
SMILES and InChIs

SMILES:
C1[C@H](C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H]1C[C@@H](O[C@H]1O)[C@H]1C(C)(C)O1)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H]1C[C@@H](O[C@H]1O)[C@@H]1OC1(C)C)C)C
InChI:
InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25+,26-,27+,30+,31-,32+/m0/s1
InChIKey:
LZXAHLRMHMCWBP-CJFZJSPJSA-N

Cite this record

CBID:305560 http://www.chembase.cn/molecule-305560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate
IUPAC Traditional name
(1R,2R,5R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate
Synonyms
Aphanamixin
Turreanthin A
3-Epiturraeanthin
CAS Number
22415-24-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02101
Data Source Data ID Price
BioBioPha
BBP02101 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.165188  H Acceptors
H Donor LogD (pH = 5.5) 5.4622207 
LogD (pH = 7.4) 5.4622135  Log P 5.462221 
Molar Refractivity 143.5885 cm3 Polarizability 57.820023 Å3
Polar Surface Area 68.29 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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