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(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,16-triol
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ChemBase ID:
126755
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Molecular Formular:
C30H50O4
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Molecular Mass:
474.7156
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Monoisotopic Mass:
474.37091008
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SMILES and InChIs
SMILES:
C[C@H](C/C=C/C(O)(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@H]4[C@]3(C)C[C@@H](O)[C@]12C
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)[C@H](O)C[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)C/C=C/C(O)(C)C
InChI:
InChI=1S/C30H50O4/c1-18(10-9-14-26(2,3)34)19-13-15-29(7)25-22(31)16-21-20(11-12-23(32)27(21,4)5)28(25,6)17-24(33)30(19,29)8/h9,14,16,18-20,22-25,31-34H,10-13,15,17H2,1-8H3/t18-,19-,20-,22+,23+,24-,25-,28+,29+,30+/m1/s1
InChIKey:
WFULNIMUTJQIKF-GNYDDMKUSA-N
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Cite this record
CBID:126755 http://www.chembase.cn/molecule-126755.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,16-triol
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IUPAC Traditional name
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(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,16-triol
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Synonyms
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Cucurbita-(5,23E)-diene-3β,12β,25-triol
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(3β,7β,9β,10α,12β,23E)-4,4,9,14-tetramethyl-19-norcholesta-5,23-diene-3,7,12,23-diol
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Cucurbalsaminol A
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.781317
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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4.0951114
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LogD (pH = 7.4)
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4.0951123
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Log P
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4.0951123
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Molar Refractivity
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139.714 cm3
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Polarizability
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55.064476 Å3
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Polar Surface Area
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80.92 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent