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Cathayanin C

CAT: 0931-TN8273-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8273-01Size:10 mg
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CAS Number
330195-61-4
Bioactivity
Cathayanin C is a phenolic compound.
Smiles
OC1=C([C@@]23[C@]4([C@@](C=5C(O2)=CC6=C(C5O)C(=O)[C@@]7(O)[C@@](CC=C(C)C)(O6)C=8C(O7)=CC(O)=CC8)(C=C(C)C[C@@]4(C=9C(O3)=CC(O)=CC9)[H])[H])[H])C=CC(O)=C1
Molecular Formula
C40H34O11
Molecular Weight
690.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1S,6R,14S,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one

(1S,6R,14S,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one has been reported in Morus cathayana with data available.

CAS Number330195-61-4
PubChem CID162974056
IUPAC Name(1S,6R,14S,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one
Molecular FormulaC40H34O11
Molecular Weight690.7
XLogP6.3
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Heavy Atom Count51
Formal Charge0
Complexity1460
SMILES
CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC6=C(C(=C25)O)C(=O)[C@]7([C@@](O6)(C8=C(O7)C=C(C=C8)O)CC=C(C)C)O)C9=C(C=C(C=C9)O)O
InChI
InChI=1S/C40H34O11/c1-18(2)10-11-38-27-9-6-22(43)16-30(27)51-40(38,47)37(46)34-32(48-38)17-31-33(36(34)45)25-13-19(3)12-24-23-7-4-21(42)15-29(23)49-39(50-31,35(24)25)26-8-5-20(41)14-28(26)44/h4-10,13-17,24-25,35,41-45,47H,11-12H2,1-3H3/t24-,25-,35-,38+,39+,40+/m1/s1
InChIKey
QMGLDLTUYZARMJ-QPYFVQOLSA-N
Chemical Structure
2D Structure
2D structure of (1S,6R,14S,20R,28S,32R)-20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one
CAS: 330195-61-4
CID: 162974056
Formula: C40H34O11
MW: 690.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight690.7
XLogP36.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Exact Mass690.21011190
Monoisotopic Mass690.21011190
Topological Polar Surface Area175 Ų
Heavy Atom Count51
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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