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13-Deacetyltaxachitriene A

CAT: 0926-PJA80099-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-PJA80099-01Size:5 mg
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CAS Number
239800-99-8
Smiles
CC1=C2C (C (=C (C (CC (C (=CC (C (C2 (C) C) CC1O) OC (=O) C) COC (=O) C) O) OC (=O) C) C) OC (=O) C) OC (=O) C
Molecular Formula
C30H42O12
Molecular Weight
594.6 g/mol
Controlled
No

Chemical Information

CID 137796449
CAS Number239800-99-8
PubChem CID137796449
IUPAC Name(2,7,9,10-tetraacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl)methyl acetate
Molecular FormulaC30H42O12
Molecular Weight594.6
XLogP0
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1O)OC(=O)C)COC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H42O12/c1-14-23(36)11-22-26(40-18(5)33)10-21(13-38-16(3)31)24(37)12-25(39-17(4)32)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3
InChIKey
YCHBJSOVHSKOKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 137796449
CAS: 239800-99-8
CID: 137796449
Formula: C30H42O12
MW: 594.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.6
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass594.26762677
Monoisotopic Mass594.26762677
Topological Polar Surface Area172 Ų
Heavy Atom Count42
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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