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Schisantherin B

CAT: 0572-TRC-S199110-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S199110-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
58546-55-7
Synonyms
2-Butenoic acid, 2-methyl-, (5S,6S,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)-; 2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, stereoisomer; Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv.; Angeloygomisin Q; Gomisin B; Schisantherin B; Schizantherin B; Wuweizi ester B
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
COc1cc2[C@H](OC(=O)\C(=C/C)\C)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC
Molecular Formula
C28 H34 O9
Molecular Weight
514.56
InChI
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Schisantherin B

Gomisin B is a tannin.

CAS Number58546-55-7
PubChem CID6438572
IUPAC Name[(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
Molecular FormulaC28H34O9
Molecular Weight514.6
XLogP4.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity832
SMILES
C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC
InChI
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
InChIKey
BKGUPIVDQHHVMV-RZGKOBFOSA-N
Chemical Structure
2D Structure
2D structure of Schisantherin B
CAS: 58546-55-7
CID: 6438572
Formula: C28H34O9
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass514.22028266
Monoisotopic Mass514.22028266
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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