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2-[(2-{[14-(2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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ChemBase ID:
133426
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Molecular Formular:
C53H90O22
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Molecular Mass:
1079.2685
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Monoisotopic Mass:
1078.59237452
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SMILES and InChIs
SMILES:
CC(=CCCC(C)(C1CCC2(C1C(CC1C2(CCC2C1(CCC(C2(C)C)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)O)C)OC1C(C(C(C(O1)COC1C(C(C(O1)CO)O)O)O)O)O)C
Canonical SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(OC2OC(COC3OC(C(C3O)O)CO)C(C(C2O)O)O)(CCC=C(C)C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
InChI:
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
InChIKey:
JDCPEKQWFDWQLI-UHFFFAOYSA-N
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Cite this record
CBID:133426 http://www.chembase.cn/molecule-133426.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2-{[14-(2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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IUPAC Traditional name
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2-[(2-{[14-(2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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Synonyms
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Ginsenoside-Rc from Panax ginseng (Korean ginseng) root
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.751526
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H Acceptors
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22
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H Donor
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14
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LogD (pH = 5.5)
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-0.9210701
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LogD (pH = 7.4)
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-0.9210892
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Log P
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-0.92106986
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Molar Refractivity
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260.9266 cm3
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Polarizability
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106.90072 Å3
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Polar Surface Area
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357.06 Å2
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Rotatable Bonds
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16
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent