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Cyclocarioside I

CAT: 0013-GTR19277816-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277816-01Size:1 mg
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Description
Cyclocarioside I is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
1644624-82-7
Smiles
CC (=C) \C=C\CC (C) (O) C1CCC2 (C) C1C (CC1C (C) (CCC (O) =O) C (CCC21C) C (C) =C) O[C@@H]1OC[C@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C35H56O8
Molecular Weight
604.82
Notes
For research use only.

Chemical Information

CID 179077112
CAS Number1644624-82-7
PubChem CID179077112
IUPAC Name3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2-hydroxy-6-methylhepta-4,6-dien-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Molecular FormulaC35H56O8
Molecular Weight604.8
XLogP5.8
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1100
SMILES
CC(=C)/C=C/C[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C)O
InChI
InChI=1S/C35H56O8/c1-20(2)10-9-14-35(8,41)23-12-17-34(7)28(23)25(43-31-30(40)29(39)24(36)19-42-31)18-26-32(5,15-13-27(37)38)22(21(3)4)11-16-33(26,34)6/h9-10,22-26,28-31,36,39-41H,1,3,11-19H2,2,4-8H3,(H,37,38)/b10-9+/t22-,23-,24-,25+,26+,28-,29-,30+,31-,32-,33+,34+,35-/m0/s1
InChIKey
WXNILUDELDKPSJ-GBUKYKKZSA-N
Chemical Structure
2D Structure
2D structure of CID 179077112
CAS: 1644624-82-7
CID: 179077112
Formula: C35H56O8
MW: 604.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.8
XLogP35.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass604.39751874
Monoisotopic Mass604.39751874
Topological Polar Surface Area137 Ų
Heavy Atom Count43
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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