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Molecule

12-O-Tetradecanoylphorbol-13-Acetate

CAS: 16561-29-8 · C36H56O8

2D Structure

3D Structure

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Basic Information

CAS Registry Number
16561-29-8
Molecular Formula
C36H56O8
Molecular Mass
616.84 g/mol

Identifiers

CAS Registry Number

16561-29-8

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O

InChI Key

PHEDXBVPIONUQT-RGYGYFBISA-N

InChI

InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1

Names and Synonyms

  • 12-O-Tetradecanoylphorbol-13-Acetate Systematic Name
  • Tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester Synonym
  • Myristic acid, 9-ester with 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one 9a-acetate, (+)- Synonym
  • Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]- Synonym
  • 1H-Cyclopropa[3,4]benz[1,2-e]azulene, tetradecanoic acid deriv. Synonym
  • 13-O-Acetylphorbol 12-myristate Synonym
  • Phorbol myristate acetate Synonym
  • 12-O-Tetradecanoylphorbol 13-acetate Synonym
  • Factor A1 (croton oil) Synonym
  • 12-Tetradecanoylphorbol 13-acetate Synonym
  • Tetradecanoylphorbol acetate Synonym
  • Phorbol 12-tetradecanoate 13-acetate Synonym
  • Phorbol 12-myristate 13-acetate Synonym
  • TPA Synonym
  • Factor A1 Synonym
  • PMA Synonym
  • 4β-Phorbol 12-myristate 13-acetate Synonym
  • PMA (tumor promoter) Synonym
  • β-Phorbol 12-myristate 13-acetate Synonym
  • 12-Tetradecanoylphorbol 13-monoacetate Synonym
  • TPA (phorbol derivative) Synonym
  • NSC 262244 Synonym
  • PD 616 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 616.84 g/mol CAS Common Chemistry
616.8360000000001 g/mol RDKit
616.836 g/mol RDKit
Wikipedia Url https://en.wikipedia.org/wiki/12-O-Tetradecanoylphorbol-13-acetate CAS Common Chemistry
Canonical SMILES O=C(OC12C(OC(=O)CCCCCCCCCCCCC)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)C CAS Common Chemistry
InChI InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 CAS Common Chemistry
InChI Key InChIKey=PHEDXBVPIONUQT-RGYGYFBISA-N CAS Common Chemistry
Name Phorbol 12-myristate 13-acetate CAS Common Chemistry
12-O-Tetradecanoylphorbol-13-acetate CAS Common Chemistry
Heavy Atom Count 44 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 15 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 130.36 Ų RDKit
LogP 5.752900000000006 RDKit
5.7529 RDKit
Molar Refractivity 167.31939999999966 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.8056 RDKit
0.81 chempirical lib
Exact Mass 616.3975187519999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 616.84 g/mol. Edit any field — others recompute live.

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