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89130-86-9 molecular structure
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(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

ChemBase ID: 304993
Molecular Formular: C39H56O5
Molecular Mass: 604.85894
Monoisotopic Mass: 604.41277489
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(CO)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)/C=C/c1cc(c(cc1)O)O
Canonical SMILES:
OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=C)C
InChI:
InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChIKey:
VOQSZICWRNPAMF-IUGYEWCASA-N

Cite this record

CBID:304993 http://www.chembase.cn/molecule-304993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC Traditional name
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms
Betulin caffeate
CAS Number
89130-86-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01358
Data Source Data ID Price
BioBioPha
BBP01358 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.20862  H Acceptors
H Donor LogD (pH = 5.5) 8.593951 
LogD (pH = 7.4) 8.587384  Log P 8.594035 
Molar Refractivity 176.2125 cm3 Polarizability 69.64692 Å3
Polar Surface Area 86.99 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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