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81678-46-8 molecular structure
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(2S,2'S,3R,5S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'(10')-en-5'-one

ChemBase ID: 305163
Molecular Formular: C29H44O4
Molecular Mass: 456.65726
Monoisotopic Mass: 456.32395989
SMILES and InChIs

SMILES:
C1C(=O)[C@@]([C@H]2[C@](C1)(C1=C(CC2)[C@]2([C@](CC1)([C@]1(CC2)[C@H](C)C[C@@H](C(=O)CC)O1)C)C)C)(CO)C
Canonical SMILES:
CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CCC(=O)[C@]1(C)CO)C)C
InChI:
InChI=1S/C29H44O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-23,30H,7-17H2,1-6H3/t18-,22+,23-,25-,26-,27+,28+,29+/m1/s1
InChIKey:
KHSHJGYTLGFEMC-LBQQCSDXSA-N

Cite this record

CBID:305163 http://www.chembase.cn/molecule-305163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,2'S,3R,5S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'(10')-en-5'-one
IUPAC Traditional name
(2S,2'S,3R,5S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'(10')-en-5'-one
Synonyms
17,23-Epoxy-29-hydroxy-27- norlanost-8-ene-3,24-dione
3-Dehydro-15-deoxoeucosterol
CAS Number
81678-46-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01583
Data Source Data ID Price
BioBioPha
BBP01583 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.954292  H Acceptors
H Donor LogD (pH = 5.5) 5.1380634 
LogD (pH = 7.4) 5.1380634  Log P 5.1380634 
Molar Refractivity 130.1731 cm3 Polarizability 51.71076 Å3
Polar Surface Area 63.6 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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PATENTS

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