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890928-81-1 molecular structure
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(1R,2R,7R,11S,14S,15S)-14-[(2S)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

ChemBase ID: 305032
Molecular Formular: C30H46O3
Molecular Mass: 454.68444
Monoisotopic Mass: 454.34469533
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)CC(=O)C1C(C)(C)O1)C)C)C)(C)C
Canonical SMILES:
C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC(=O)C1OC1(C)C
InChI:
InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18-,19-,20-,23-,25?,28+,29-,30+/m0/s1
InChIKey:
LLEVBDQGRCWBIO-MNWFHJLVSA-N

Cite this record

CBID:305032 http://www.chembase.cn/molecule-305032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,7R,11S,14S,15S)-14-[(2S)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
IUPAC Traditional name
(1R,2R,7R,11S,14S,15S)-14-[(2S)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
Synonyms
24,25-Epoxytirucall-7-en-3,23-dione
CAS Number
890928-81-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01406
Data Source Data ID Price
BioBioPha
BBP01406 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.059855  H Acceptors
H Donor LogD (pH = 5.5) 6.671558 
LogD (pH = 7.4) 6.671558  Log P 6.671558 
Molar Refractivity 133.2906 cm3 Polarizability 52.940487 Å3
Polar Surface Area 46.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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PATENTS

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