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Notoginsenoside Fa

CAT: 0127-BUP00017-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00017-01Size:1 mg
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CAS Number
88100-04-3
Purity
=95%
Smiles
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C

Chemical Information

Notoginsenoside Fa

Notoginsenoside Fa has been reported in Panax japonicus and Panax notoginseng with data available.

CAS Number88100-04-3
PubChem CID75054973
IUPAC Name2-[[6-[2-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC59H100O27
Molecular Weight1241.4
XLogP-1.3
Topological Polar Surface Area436
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count27
Rotatable Bond Count18
Heavy Atom Count86
Formal Charge0
Complexity2270
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
InChI
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,9,11-23H2,1-8H3
InChIKey
HERICYNRBVMDFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Notoginsenoside Fa
CAS: 88100-04-3
CID: 75054973
Formula: C59H100O27
MW: 1241.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1241.4
XLogP3-1.3
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count27
Rotatable Bond Count18
Exact Mass1240.64519791
Monoisotopic Mass1240.64519791
Topological Polar Surface Area436 Ų
Heavy Atom Count86
Formal Charge0
Complexity2270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count34
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19242974Notoginsenoside A
M31772-01Notoginsenoside S
M29199-01Notoginsenoside FP2
M19122-01Notoginsenoside R2
M19121-01Notoginsenoside R1
MDA74177-01Notoginsenoside R4
CS-BS-00190Notoginsenoside Fe
T5761-01Notoginsenoside Ft1
HY-N16751Notoginsenoside D
TN8463-01Notoginsenoside FP1

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