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Celosin J

CAT: 0013-GTR19183845-01Size: 5 mgDry Ice: NoHazardous: No
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Description
Celosin J
CAS Number
1623405-29-7
Smiles
C (O[C@H]1[C@H] (O[C@H]2[C@H] (O) [C@H] (O[C@H]3[C@H] (O) [C@@H] (O) [C@@H] (O) CO3) [C@@H] (O[C@H]4[C@H] (O) [C@@H] (O) [C@H] (O) CO4) [C@H] (C) O2) [C@@H] (O) [C@@H] (O) [C@@H] (C) O1) (=O) [C@]56[C@] (C=7[C@@] (C) (CC5) [C@@]8 (C) [C@] (CC7) ([C@]9 (C) [C@@] (CC8) ([C@@] (C (O) =O) (C) [C@@H] (O[C@@H]%10O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]%10O) [C@@H] (O) C9) [H]) [H]) (CC (C) (C) CC6) [H]
Molecular Formula
C58H90O28
Molecular Weight
1235.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Celosin J

Celosin J has been reported in Celosia argentea with data available.

CAS Number1623405-29-7
PubChem CID156599178
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC58H90O28
Molecular Weight1235.3
XLogP-1.6
Topological Polar Surface Area447
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count28
Rotatable Bond Count13
Heavy Atom Count86
Formal Charge0
Complexity2520
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C58H90O28/c1-21-30(62)34(66)43(84-49-39(71)41(82-47-37(69)32(64)27(61)20-78-47)40(22(2)80-49)81-46-36(68)31(63)26(60)19-77-46)50(79-21)86-52(76)58-15-13-53(3,4)17-24(58)23-9-10-28-54(5)18-25(59)44(85-48-38(70)33(65)35(67)42(83-48)45(72)73)57(8,51(74)75)29(54)11-12-56(28,7)55(23,6)14-16-58/h9,21-22,24-44,46-50,59-71H,10-20H2,1-8H3,(H,72,73)(H,74,75)/t21-,22+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,46+,47+,48+,49+,50+,54-,55-,56-,57+,58+/m1/s1
InChIKey
XBTOCVCSOCBSJV-ZDHYYXAYSA-N
Chemical Structure
2D Structure
2D structure of Celosin J
CAS: 1623405-29-7
CID: 156599178
Formula: C58H90O28
MW: 1235.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1235.3
XLogP3-1.6
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count28
Rotatable Bond Count13
Exact Mass1234.56186221
Monoisotopic Mass1234.56186221
Topological Polar Surface Area447 Ų
Heavy Atom Count86
Formal Charge0
Complexity2520
Isotope Atom Count0
Defined Atom Stereocenter Count33
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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