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Tripdiolide

CAT: 0926-FT137875-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FT137875-01Size:1 mg
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CAS Number
38647-10-8
Synonyms
2beta-Hydroxy-triptolide
MDL Number
MFCD01677591
Smiles
CC (C) [C@@]12[C@@H] (O1) [C@H]3[C@@]4 (O3) [C@]5 (C[C@@H] (C6=C ([C@@H]5C[C@H]7[C@]4 ([C@@H]2O) O7) COC6=O) O) C
Controlled
No

Chemical Information

Tripdiolide

Tripdiolide is an oxacycle.

CAS Number38647-10-8
PubChem CID294491
IUPAC Name(1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
Molecular FormulaC20H24O7
Molecular Weight376.4
XLogP-0.9
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity851
SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C
InChI
InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1
InChIKey
PUJWFVBVNFXCHZ-SQEQANQOSA-N
Chemical Structure
2D Structure
2D structure of Tripdiolide
CAS: 38647-10-8
CID: 294491
Formula: C20H24O7
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass376.15220310
Monoisotopic Mass376.15220310
Topological Polar Surface Area104 Ų
Heavy Atom Count27
Formal Charge0
Complexity851
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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