2H-Benzimidazol-2-one,1,3-dihydro-5,6-dihydroxy-

Iupac Name：methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

CAS No.: 58546-61-5

Molecular Weight：809.003

Modify Date.: 2011-11-01 10:46

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1. Names and Identifiers

1.1 Name: 2H-Benzimidazol-2-one,1,3-dihydro-5,6-dihydroxy-
1.2 Synonyms: 2-benzimidazolinone,5,6-dihydroxy- 2-Benzimidazolinone,5,6-dihydroxy- (6CI) 5,6-dihydroxy-1h-benzo[d]imidazol-2(3h)-one AK432309 AKOS027394122

1.3 CAS No.: 58546-61-5

1.4 CID: 637855

1.5 Molecular Formula: C₈H₇FO₄ (isomer)

1.6 Inchi: InChI=1S/C43H68O14/c1-38(2)15-17-43(37(52)57-35-31(49)28(46)27(45)23(20-44)54-35)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-32(50)29(47)30(48)33(56-36)34(51)53-8/h9,22-33,35-36,44-50H,10-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,35-,36+,40-,41+,42+,43-/m0/s1

1.7 InChkey: XPORLJWHBRUXGD-HWIUFREPSA-N

1.8 Canonical Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

1.9 Isomers Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O

2. Properties

3.1 Refractive index: 1.597

3. Computational chemical data

Molecular Weight: 809.003g/mol
Molecular Formula: C_₈H_₇FO_₄
Compound Is Canonicalized: True
XLogP3-AA: 4.7
Exact Mass: 808.46090684
Monoisotopic Mass: 808.46090684
Complexity: 1580
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 7
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 222
Heavy Atom Count: 57
Defined Atom Stereocenter Count: 18
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1