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Iristectorene B

CAT: 0926-GGA79181-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-GGA79181-02Size:10 mg
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CAS Number
156791-81-0
Smiles
CN1CCC (C (C1) C (=O) O) C (=O) O
Molecular Formula
C44H76O5
Molecular Weight
685.10 g/mol
Controlled
No

Chemical Information

Iristectorene B
CAS Number156791-81-0
PubChem CID44559085
IUPAC Name3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
Molecular FormulaC44H76O5
Molecular Weight685.1
XLogP12.6
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count27
Heavy Atom Count49
Formal Charge0
Complexity1080
SMILES
CCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)\C=O)/CC[C@]([C@@]1(C)CC/C=C(\C)/[C@@H](C/C=C(\C)/CCC=C(C)C)O)(C)O
InChI
InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3/b36-28+,37-25+,39-38-/t40-,41-,43+,44+/m1/s1
InChIKey
UHFDAENQNSFKSB-UAOBIYCZSA-N
Chemical Structure
2D Structure
2D structure of Iristectorene B
CAS: 156791-81-0
CID: 44559085
Formula: C44H76O5
MW: 685.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.1
XLogP312.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count27
Exact Mass684.56927552
Monoisotopic Mass684.56927552
Topological Polar Surface Area83.8 Ų
Heavy Atom Count49
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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