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Triptolide O-Methyl Phosphate Dibenzyl Ester

CAT: 0572-TRC-T815625-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T815625-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1254702-92-5
Synonyms
Minnelide Dibenzyl Ester; [[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-Dodecahydro-8b-methyl-6a-(1-methylethyl)-1-oxotrisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-6-yl]oxy]methyl Phosphoric Acid Bis(phenylmethyl) Ester
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
[H][C@]12C3=C(C(OC3)=O)CC[C@]1(C)[C@@]45[C@@]([C@H](OCOP(OCC6=CC=CC=C6)(OCC7=CC=CC=C7)=O)C(C(C)C)(O8)[C@@H]8[C@@H]4O5)(O9)[C@@H]9C2
Molecular Formula
C35H39O10P
Molecular Weight
650.65
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Triptolide O-Methyl Phosphate Dibenzyl Ester
CAS Number1254702-92-5
PubChem CID88915598
IUPAC Namedibenzyl [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-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-8-yl]oxymethyl phosphate
Molecular FormulaC35H39O10P
Molecular Weight650.6
XLogP3.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1310
SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OCOP(=O)(OCC8=CC=CC=C8)OCC9=CC=CC=C9)O7)COC6=O)C
InChI
InChI=1S/C35H39O10P/c1-21(2)33-28(44-33)29-35(45-29)32(3)15-14-24-25(19-38-30(24)36)26(32)16-27-34(35,43-27)31(33)39-20-42-46(37,40-17-22-10-6-4-7-11-22)41-18-23-12-8-5-9-13-23/h4-13,21,26-29,31H,14-20H2,1-3H3/t26-,27-,28-,29-,31+,32-,33-,34+,35+/m0/s1
InChIKey
UAZNYHQWEVOUOJ-JAFOSAPKSA-N
Chemical Structure
2D Structure
2D structure of Triptolide O-Methyl Phosphate Dibenzyl Ester
CAS: 1254702-92-5
CID: 88915598
Formula: C35H39O10P
MW: 650.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.6
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass650.22808443
Monoisotopic Mass650.22808443
Topological Polar Surface Area118 Ų
Heavy Atom Count46
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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