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Tetrahymanol acetate

CAT: 0926-CAA13022-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CAA13022-01Size:10 mg
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CAS Number
2130-22-5
Smiles
CC (=O) OC1CCC2 (C3CCC4C5 (CCCC (C5CCC4 (C3 (CCC2C1 (C) C) C) C) (C) C) C) C
Molecular Formula
C32H54O2
Molecular Weight
470.8 g/mol
Controlled
No

Chemical Information

CID 14447666

tetrahymanol acetate has been reported in Oleandra wallichii with data available.

CAS Number2130-22-5
PubChem CID14447666
IUPAC Name[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate
Molecular FormulaC32H54O2
Molecular Weight470.8
XLogP10.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity842
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
InChI
InChI=1S/C32H54O2/c1-21(33)34-26-15-18-30(7)23(28(26,4)5)14-20-32(9)25(30)12-11-24-29(6)17-10-16-27(2,3)22(29)13-19-31(24,32)8/h22-26H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,29-,30-,31+,32+/m0/s1
InChIKey
DPJNHLGIKPTUJC-ZLCFVSOESA-N
Chemical Structure
2D Structure
2D structure of CID 14447666
CAS: 2130-22-5
CID: 14447666
Formula: C32H54O2
MW: 470.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.8
XLogP310.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass470.412380961
Monoisotopic Mass470.412380961
Topological Polar Surface Area26.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity842
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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