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(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-1,6,11,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
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ChemBase ID:
126020
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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@@H](O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@](C)(CO)[C@@H](O)CC[C@H]4[C@]3(C)CC[C@]12C
Canonical SMILES:
OC[C@@]1(C)[C@@H](O)CC[C@@H]2C1=C[C@H](O)[C@@H]1[C@@]2(C)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@H](C=C(C)C)O)C)C
InChI:
InChI=1S/C30H50O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21-,22-,24+,25+,26-,27+,28-,29-,30+/m1/s1
InChIKey:
AVFNYXHRDYAHNF-HEVJPHJFSA-N
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Cite this record
CBID:126020 http://www.chembase.cn/molecule-126020.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-1,6,11,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
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IUPAC Traditional name
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Synonyms
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Cucurbita-5,24-diene-3β,7β,23(R),29-tetraol
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(3β,4β,7β,9β,10α,23R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,7,23-triol
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Balsaminol 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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14.435981
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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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4.085891
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LogD (pH = 7.4)
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4.085891
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Log P
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4.085891
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Molar Refractivity
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139.54 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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5
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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