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64929-59-5 molecular structure
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(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione

ChemBase ID: 305138
Molecular Formular: C30H42O4
Molecular Mass: 466.65208
Monoisotopic Mass: 466.30830982
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@@]2([C@@](CC1)([C@H]1[C@H](C2)OC(=O)[C@@H]1CCC=C(C)C)C)C)C)(C)C
Canonical SMILES:
CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C
InChI:
InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1
InChIKey:
TZPDGDWBWUZEAM-LPYLZKPHSA-N

Cite this record

CBID:305138 http://www.chembase.cn/molecule-305138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
IUPAC Traditional name
(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
Synonyms
3,6-Dioxoeupha-7,24-dien-21,16-olide
Sendanolactone
CAS Number
64929-59-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01550
Data Source Data ID Price
BioBioPha
BBP01550 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.429852  H Acceptors
H Donor LogD (pH = 5.5) 6.0417843 
LogD (pH = 7.4) 6.0417843  Log P 6.0417843 
Molar Refractivity 134.4246 cm3 Polarizability 52.764683 Å3
Polar Surface Area 60.44 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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