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Chrysanthellin A

CAT: 0926-FC65735-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FC65735-01Size:25 mg
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CAS Number
73039-13-1
MDL Number
MFCD00075717
Smiles
CC1C (C (C (C (O1) OC2C (COC (C2O) OC3C (OC (C (C3O) O) OC4C (C (COC4OC (=O) C56CCC (CC5C7=CCC8C9 (CCC (C (C9CCC8 (C7 (CC6O) C) C) (C) C) OC1C (C (C (C (O1) CO) O) O) O) C) (C) C) O) O) C) O) O) O) O
Molecular Formula
C58H94O25
Molecular Weight
1,191.35 g/mol
Controlled
No

Chemical Information

Chrysanthellin A
CAS Number73039-13-1
PubChem CID156099
IUPAC Name[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC58H94O25
Molecular Weight1191.3
XLogP-0.2
Topological Polar Surface Area393
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count25
Rotatable Bond Count12
Heavy Atom Count83
Formal Charge0
Complexity2330
SMILES
CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)C)O)O)O)O
InChI
InChI=1S/C58H94O25/c1-23-34(63)37(66)40(69)48(76-23)81-45-28(61)22-74-47(43(45)72)80-44-24(2)77-49(42(71)39(44)68)82-46-35(64)27(60)21-75-51(46)83-52(73)58-17-16-53(3,4)18-26(58)25-10-11-31-55(7)14-13-33(79-50-41(70)38(67)36(65)29(20-59)78-50)54(5,6)30(55)12-15-56(31,8)57(25,9)19-32(58)62/h10,23-24,26-51,59-72H,11-22H2,1-9H3
InChIKey
IBEZGTWSSFFKNB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chrysanthellin A
CAS: 73039-13-1
CID: 156099
Formula: C58H94O25
MW: 1191.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1191.3
XLogP3-0.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count25
Rotatable Bond Count12
Exact Mass1190.60841848
Monoisotopic Mass1190.60841848
Topological Polar Surface Area393 Ų
Heavy Atom Count83
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count32
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T82725-01Chrysanthellin A
MBS5802061CHRYSANTHELLIN B

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