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Coreanoside F1

CAT: 0013-GTR19227918-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227918-01Size:1 mg
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Description
Coreanoside F1 (CAS 132282-69-0) is a research biochemical used in life science studies. It serves as a valuable tool compound for in vitro and in vivo investigations within fields such as pharmacology and natural product research.
CAS Number
132282-69-0
Smiles
[H][C@]12C3=CCC4[C@@]5 (C) C[C@@H] (O) [C@H] (O) [C@] (C) (C5CC[C@@]4 (C) [C@]3 (C) CC[C@]1 (CC[C@@H] (C) [C@@]2 (C) O) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) C (=O) O[C@H]1[C@H] (O) C[C@]2 (C) C3CC=C4[C@]5 ([H]) [C@] (C) (O) [C@H] (C) CC[C@@]5 (CC[C@@]4 (C) [C@]3 (C) CCC2[C@@]1 (CO) C (O) =O) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C72H110O24
Molecular Weight
1359.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CAS Number132282-69-0
PubChem CID51136526
IUPAC Name(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular FormulaC72H110O24
Molecular Weight1359.6
XLogP3.8
Topological Polar Surface Area418
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count24
Rotatable Bond Count13
Heavy Atom Count96
Formal Charge0
Complexity3140
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O[C@H]6[C@@H](C[C@]7(C([C@@]6(CO)C(=O)O)CC[C@@]8(C7CC=C9[C@]8(CC[C@@]3([C@H]9[C@]([C@@H](CC3)C)(C)O)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C72H110O24/c1-33-16-22-70(59(88)95-55-49(82)47(80)45(78)39(30-73)92-55)26-24-63(5)35(51(70)68(33,10)90)12-14-41-61(3)28-37(76)53(84)67(9,43(61)18-20-65(41,63)7)58(87)94-54-38(77)29-62(4)42-15-13-36-52-69(11,91)34(2)17-23-71(52,60(89)96-56-50(83)48(81)46(79)40(31-74)93-56)27-25-64(36,6)66(42,8)21-19-44(62)72(54,32-75)57(85)86/h12-13,33-34,37-56,73-84,90-91H,14-32H2,1-11H3,(H,85,86)/t33-,34-,37-,38-,39-,40-,41?,42?,43?,44?,45-,46-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56+,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71+,72-/m1/s1
InChIKey
RGSHXVKKSKRNJG-PZFYVFTCSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CAS: 132282-69-0
CID: 51136526
Formula: C72H110O24
MW: 1359.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1359.6
XLogP33.8
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count24
Rotatable Bond Count13
Exact Mass1358.73870437
Monoisotopic Mass1358.73870437
Topological Polar Surface Area418 Ų
Heavy Atom Count96
Formal Charge0
Complexity3140
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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