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90468-72-7 molecular structure
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[(1S,2S,5R,6S,7S,8S,9R,10S,11R,15R)-10-(acetyloxy)-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

ChemBase ID: 306051
Molecular Formular: C24H36O9
Molecular Mass: 468.53724
Monoisotopic Mass: 468.23593273
SMILES and InChIs

SMILES:
C1CC([C@@H]2[C@@]3([C@@H]1O)[C@H]1[C@]4([C@@]([C@H]2OC(=O)C)(O)OC3)[C@@H]([C@@]([C@@H](CC1)C4)(O)COC(=O)C)O)(C)C
Canonical SMILES:
CC(=O)OC[C@@]1(O)[C@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)[C@@]1(O)OC[C@@]23[C@H](O)CCC([C@H]2[C@@H]1OC(=O)C)(C)C
InChI:
InChI=1S/C24H36O9/c1-12(25)31-11-23(29)14-5-6-15-21-10-32-24(30,22(15,9-14)19(23)28)18(33-13(2)26)17(21)20(3,4)8-7-16(21)27/h14-19,27-30H,5-11H2,1-4H3/t14?,15-,16+,17+,18-,19-,21+,22-,23+,24-/m0/s1
InChIKey:
CMGWGNNIXJOCTA-BRLZMVBESA-N

Cite this record

CBID:306051 http://www.chembase.cn/molecule-306051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,2S,5R,6S,7S,8S,9R,10S,11R,15R)-10-(acetyloxy)-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
IUPAC Traditional name
[(1S,2S,5R,6S,7S,8S,9R,10S,11R,15R)-10-(acetyloxy)-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
Synonyms
Maoyerabdosin
CAS Number
90468-72-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02755
Data Source Data ID Price
BioBioPha
BBP02755 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.663967  H Acceptors
H Donor LogD (pH = 5.5) -0.20240515 
LogD (pH = 7.4) -0.20263837  Log P -0.20240217 
Molar Refractivity 112.6526 cm3 Polarizability 46.16579 Å3
Polar Surface Area 142.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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