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115166-32-0 molecular structure
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7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

ChemBase ID: 127612
Molecular Formular: C46H34O30
Molecular Mass: 1066.74416
Monoisotopic Mass: 1066.11348969
SMILES and InChIs

SMILES:
C1C2C(C3C4C(c5c(c(c(c(c5C(=O)O4)c4c(c(c(c(c4C(=O)O3)c3c(c(c(cc3C(=O)O2)O)O)O)O)O)O)O)O)O)C2(C(C(C(O2)CO)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O
Canonical SMILES:
OCC1OC(C(C1O)O)(O)C1C2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)OC2C2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OCC2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O
InChI:
InChI=1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2
InChIKey:
GCEXRPOQEVIITL-UHFFFAOYSA-N

Cite this record

CBID:127612 http://www.chembase.cn/molecule-127612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
IUPAC Traditional name
grandinin
Synonyms
Grandinin
CAS Number
115166-32-0
PubChem SID
162221930
PubChem CID
492392
14429431
Wikipedia Title
Grandinin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1523194  H Acceptors 25 
H Donor 19  LogD (pH = 5.5) 0.46106946 
LogD (pH = 7.4) -0.16542576  Log P 0.4706321 
Molar Refractivity 239.3809 cm3 Polarizability 95.35512 Å3
Polar Surface Area 525.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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