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Phorbol 12, 13-Dihexanoate

CAT: 0024-sc-203421Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203421Size:1 mg
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CAS Number
37558-17-1

Chemical Information

Phorbol-12,13-dihexanoate
CAS Number37558-17-1
PubChem CID216643
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-hexanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
Molecular FormulaC32H48O8
Molecular Weight560.7
XLogP4.1
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity1090
SMILES
CCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCC)O)C
InChI
InChI=1S/C32H48O8/c1-7-9-11-13-24(34)39-28-20(4)31(38)22(16-21(18-33)17-30(37)23(31)15-19(3)27(30)36)26-29(5,6)32(26,28)40-25(35)14-12-10-8-2/h15-16,20,22-23,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,22+,23-,26-,28-,30-,31-,32-/m1/s1
InChIKey
XGPRSRGBAHBMAF-NQWCLMGHSA-N
Chemical Structure
2D Structure
2D structure of Phorbol-12,13-dihexanoate
CAS: 37558-17-1
CID: 216643
Formula: C32H48O8
MW: 560.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.7
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass560.33491849
Monoisotopic Mass560.33491849
Topological Polar Surface Area130 Ų
Heavy Atom Count40
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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