Products for Research Use Only
RegisterLogin

Taibaihenryiins A

CAT: 0926-YQA12959-01Size: 10 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-YQA12959-01Size:10 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
398129-59-4
Smiles
CC (=O) OC1CC2CC3 (C1C45COC3 (C (C4C (CCC5O) (C) C) O) O) C (=O) C2=C
Molecular Formula
C22H30O7
Molecular Weight
406.5 g/mol
Controlled
No

Chemical Information

Taibaihenryiin A

Taibaihenryiin A has been reported in Isodon henryi and Isodon parvifolius with data available.

CAS Number398129-59-4
PubChem CID139207200
IUPAC Namebis([(1R,2S,3R,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate);trihydrate
Molecular FormulaC44H66O17
Molecular Weight867.0
Topological Polar Surface Area230
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count4
Heavy Atom Count61
Formal Charge0
Complexity820
SMILES
CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)C(=O)C2=C.CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)C(=O)C2=C.O.O.O
InChI
InChI=1S/2C22H30O7.3H2O/c2*1-10-12-7-13(29-11(2)23)15-20-9-28-22(27,21(15,8-12)17(10)25)18(26)16(20)19(3,4)6-5-14(20)24;;;/h2*12-16,18,24,26-27H,1,5-9H2,2-4H3;3*1H2/t2*12-,13-,14+,15+,16-,18+,20+,21+,22-;;;/m11.../s1
InChIKey
GAPJXWFCURGXJX-WNLGVECBSA-N
Chemical Structure
2D Structure
2D structure of Taibaihenryiin A
CAS: 398129-59-4
CID: 139207200
Formula: C44H66O17
MW: 867.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight867.0
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count4
Exact Mass866.43000063
Monoisotopic Mass866.43000063
Topological Polar Surface Area230 Ų
Heavy Atom Count61
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19228812-01Taibaihenryiins A

Popular Products