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Jatrophane 6

CAT: 0926-KIA10890-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-KIA10890-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
210108-90-0
MDL Number
MFCD28385993
Smiles
CC1C=CC (C (C (C (C (=C) C (C2C (C (CC2 (C1OC (=O) C) O) (C) OC (=O) C) OC (=O) C3=CC=CC=C3) OC (=O) C) OC (=O) C) O) OC (=O) C) (C) C
Molecular Formula
C37H48O14
Molecular Weight
716.8 g/mol
Controlled
No

Chemical Information

Jatrophane VI
CAS Number210108-90-0
PubChem CID102316418
IUPAC Name[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
Molecular FormulaC37H48O14
Molecular Weight716.8
XLogP3.1
Topological Polar Surface Area198
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count51
Formal Charge0
Complexity1390
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)O)OC(=O)C)(C)C
InChI
InChI=1S/C37H48O14/c1-19-16-17-35(8,9)33(49-24(6)41)28(43)30(47-22(4)39)20(2)29(46-21(3)38)27-32(50-34(44)26-14-12-11-13-15-26)36(10,51-25(7)42)18-37(27,45)31(19)48-23(5)40/h11-17,19,27-33,43,45H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28+,29-,30-,31-,32+,33+,36+,37+/m0/s1
InChIKey
FPNGPBYYMDKBKJ-OHGSERNNSA-N
Chemical Structure
2D Structure
2D structure of Jatrophane VI
CAS: 210108-90-0
CID: 102316418
Formula: C37H48O14
MW: 716.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight716.8
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass716.30440620
Monoisotopic Mass716.30440620
Topological Polar Surface Area198 Ų
Heavy Atom Count51
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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