-
(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,16-diol
-
ChemBase ID:
126756
-
Molecular Formular:
C31H52O4
-
Molecular Mass:
488.74218
-
Monoisotopic Mass:
488.38656014
-
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](OC)C=C4C(C)(C)[C@@H](O)CC[C@H]4[C@]3(C)C[C@@H](O)[C@]12C
Canonical SMILES:
CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@]1([C@@H](C3)O)C)[C@@H](C/C=C/C(O)(C)C)C)C)CC[C@@H](C2(C)C)O
InChI:
InChI=1S/C31H52O4/c1-19(11-10-15-27(2,3)34)20-14-16-30(7)26-23(35-9)17-22-21(12-13-24(32)28(22,4)5)29(26,6)18-25(33)31(20,30)8/h10,15,17,19-21,23-26,32-34H,11-14,16,18H2,1-9H3/t19-,20-,21-,23+,24+,25-,26-,29+,30+,31+/m1/s1
InChIKey:
OSNWCRUHKQXEMA-PSBGTVFOSA-N
-
Cite this record
CBID:126756 http://www.chembase.cn/molecule-126756.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,16-diol
|
|
|
IUPAC Traditional name
|
(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,16-diol
|
|
|
Synonyms
|
7β-Methoxycucurbita-(5,23E)-diene-3β,12β,25-triol
|
(3β,7β,9β,10α,12β,23E)-7-methoxy-4,4,9,14-tetramethyl-19-norcholesta-5,23-diene-3,12,23-triol
|
Cucurbalsaminol B
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
Chemspider ID
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
17.781317
|
H Acceptors
|
4
|
H Donor
|
3
|
LogD (pH = 5.5)
|
4.7382383
|
LogD (pH = 7.4)
|
4.738239
|
Log P
|
4.738239
|
Molar Refractivity
|
144.4652 cm3
|
Polarizability
|
56.98122 Å3
|
Polar Surface Area
|
69.92 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent