Jatrophane 1

Iupac Name：[(1R,2R,3aR,5R,6Z,9R,11R,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

CAS No.: 210108-85-3

Molecular Weight：699.75

Modify Date.: 2022-11-22 17:36

Introduction:

2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one is a diterpenoid. It has a role as a metabolite.

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1. Names and Identifiers

1.1 Name: Jatrophane 1
1.2 Synonyms: 3-Pyridinecarboxylic acid, (2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-2,9,9,12-tetramethyl-5-methylene-13-oxo-1H-cyclopentacyclododecen-8-yl ester Jatrophane 1 Jatrophane I

1.3 CAS No.: 210108-85-3

1.4 CID: 131851199

1.5 Molecular Formula: C36H45NO13 (isomer)

1.6 Inchi: InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13-/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1

1.7 InChkey: MBIDOILZBVMYQI-FHTVCFMISA-N

1.8 Canonical Smiles: CC1C=CC(C(CC(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)C

1.9 Isomers Smiles: C[C@@H]1/C=C\C([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)C

2. Properties

2.1 Density: 1.26±0.1 g/cm3 (20 oC 760 Torr),

2.1 Boiling point: 703.4±60.0 °C at 760 mmHg

2.1 Refractive index: 1.539

2.1 Flash Point: 285.1±32.9 °C

2.1 Precise Quality: 699.28900

2.1 PSA: 187.76000

2.1 logP: 3.79320

2.1 Solubility: Very 微溶 (0.15 g/L) (25 oC),

2.2 Color/Form: Powder

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight: 699.75g/mol
Molecular Formula: C₃₆H₄₅NO₁₃
Compound Is Canonicalized: True
XLogP3-AA: 3.4
Exact Mass: 699.28909049
Monoisotopic Mass: 699.28909049
Complexity: 1420
Rotatable Bond Count: 13
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 188
Heavy Atom Count: 50
Defined Atom Stereocenter Count: 8
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAAsAAAAAAAAAAABgAAAHgAAAAAAD1ThmgY+iJIIFACoArD3TAKCgCA1AiAI2CF4bNgJJvrAtZ2GMYhnwAHK6cfa/f7PgAAAAAAAAAAAAAAAAAAAAYQADCAAAA==