Chrysanthellin B

CAT: 0926-FC65350Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-FC65350Size:1 mg

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CAS Number

74411-65-7

MDL Number

MFCD31726191

Smiles

C[C@H]1[C@@H] ([C@H] ([C@H] ([C@H] (O1) O[C@H]2[C@@H] (CO[C@H] ([C@@H]2O) O[C@H]3[C@@H] (O[C@@H] ([C@@H] ([C@@H]3O) O) O[C@@H]4[C@H] ([C@@H] (CO[C@H]4OC (=O) [C@]56CCC (C[C@@H]5C7=CC[C@@H]8[C@]9 (CC[C@@H] ([C@@] ([C@@H]9CC[C@]8 ([C@@]7 (C[C@H]6O) C) C) (C) CO) O[C@H]1[C@@H] ([C@H] ([C@@H] ([C@H] (O1) CO) O) O) O) C) (C) C) O) O) C) O) O) O) O

Molecular Formula

C58H94O26

Molecular Weight

1,207.35 g/mol

Controlled

Chemical Information

[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

CAS Number	74411-65-7
PubChem CID	24721105
IUPAC Name	[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Formula	C58H94O26
Molecular Weight	1207.3
XLogP	-1.4
Topological Polar Surface Area	413
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	13
Heavy Atom Count	84
Formal Charge	0
Complexity	2350

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@@H](CO[C@H]4OC(=O)[C@]56CCC(C[C@@H]5C7=CC[C@@H]8[C@]9(CC[C@@H]([C@@]([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)C)O)O)C)O)O)O)O

InChI

InChI=1S/C58H94O26/c1-23-34(64)37(67)40(70)48(77-23)82-45-28(62)21-75-47(43(45)73)81-44-24(2)78-49(42(72)39(44)69)83-46-35(65)27(61)20-76-51(46)84-52(74)58-16-15-53(3,4)17-26(58)25-9-10-31-54(5)13-12-33(80-50-41(71)38(68)36(66)29(19-59)79-50)55(6,22-60)30(54)11-14-56(31,7)57(25,8)18-32(58)63/h9,23-24,26-51,59-73H,10-22H2,1-8H3/t23-,24-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48+,49+,50-,51-,54-,55-,56+,57+,58+/m0/s1

InChIKey

WNGIVKPPGCCJNP-CWXHWKGJSA-N

Chemical Structure

2D Structure

CAS: 74411-65-7

CID: 24721105

Formula: C58H94O26

MW: 1207.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1207.3
XLogP3	-1.4
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	13
Exact Mass	1206.60333310
Monoisotopic Mass	1206.60333310
Topological Polar Surface Area	413 Å²
Heavy Atom Count	84
Formal Charge	0
Complexity	2350
Isotope Atom Count	0
Defined Atom Stereocenter Count	33
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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