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Euphorbia factor L22

CAT: 0926-NPC70009-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NPC70009-01Size:10 mg
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CAS Number
1613700-09-6
Smiles
CC1CC2 (C (C1OC (=O) C=CC3=CC=CC=C3) C=C (CCC4C (C4 (C) C) C=C (C2=O) C) CO) OC (=O) C
Molecular Formula
C31H38O6
Molecular Weight
506.6 g/mol
Controlled
No

Chemical Information

[(1R,3Z,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
CAS Number1613700-09-6
PubChem CID162639176
IUPAC Name[(1R,3Z,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
Molecular FormulaC31H38O6
Molecular Weight506.6
XLogP5.1
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity997
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(\CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)/CO)OC(=O)C
InChI
InChI=1S/C31H38O6/c1-19-15-25-24(30(25,4)5)13-11-23(18-32)16-26-28(20(2)17-31(26,29(19)35)37-21(3)33)36-27(34)14-12-22-9-7-6-8-10-22/h6-10,12,14-16,20,24-26,28,32H,11,13,17-18H2,1-5H3/b14-12+,19-15-,23-16+/t20-,24-,25+,26-,28-,31+/m0/s1
InChIKey
IZVVCHSPUYTJEM-DAHRBENESA-N
Chemical Structure
2D Structure
2D structure of [(1R,3Z,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
CAS: 1613700-09-6
CID: 162639176
Formula: C31H38O6
MW: 506.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.6
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass506.26683893
Monoisotopic Mass506.26683893
Topological Polar Surface Area89.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity997
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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