Euphorbia Factor Ti2

Synopsis, Chemistry

DOSSIERs // Finished Dosage Formulations

5 Dossiers, 1 Canada, 4 South Africa

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Also known as: 64180-96-7, 4-deoxyphorbol 12-acetate 13-(2z,4e,6e)-deca-2,4,6-trienoate, (1ar,1bs,4as,7ar,7br,8r,9r,9as)-9-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9ah-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2z,4e,6e)-deca-2,4,6-trienoate, Chebi:4941, Dtxsid00415110, C09091

Molecular Formula

C₃₂H₄₂O₇

Molecular Weight

538.7 g/mol

InChI Key

HZIPPZZEKIZPCY-PYANXVGJSA-N

1 2D Structure

Euphorbia Factor Ti2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2R,6S,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E,6E)-deca-2,4,6-trienoate

2.1.2 InChI

InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1

2.1.3 InChI Key

HZIPPZZEKIZPCY-PYANXVGJSA-N

2.1.4 Canonical SMILES

CCCC=CC=CC=CC(=O)OC12C(C1(C)C)C3C=C(CC4C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)CO

2.1.5 Isomeric SMILES

CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 64180-96-7

2. 4-deoxyphorbol 12-acetate 13-(2z,4e,6e)-deca-2,4,6-trienoate

3. (1ar,1bs,4as,7ar,7br,8r,9r,9as)-9-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9ah-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2z,4e,6e)-deca-2,4,6-trienoate

4. Chebi:4941

5. Dtxsid00415110

6. C09091

7. Q27106576

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₂O₇
Molecular Weight	538.7 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	538.29305367 g/mol
Monoisotopic Mass	538.29305367 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1