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sodium,[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,,5-dihyd

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摘 要: sodium,[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,,5-dihydroxy-6-methyl-3-(3,4,,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-d
[Synonyms]

[Structure]
 sodium,[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,,5-dihyd

[ Properties Computed from Structure]
Molecular Weight1251.36031 [g/mol]
Molecular FormulaC56H91NaO27S
H-Bond Donor13
H-Bond Acceptor27
Rotatable Bond Count15
Exact Mass1250.536613
MonoIsotopic Mass1250.536613
Topological Polar Surface Area422
Heavy Atom Count85
Formal Charge0
Complexity2400
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count34
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: sodium
[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,
5-dihydroxy-6-methyl-3-(3,4,
5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,
5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,
5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,
16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4CC5C6CCC(C6(CC=C5C7(C4CC(CC7)
OS(=O)(=O)[O-])C)C)C(C)(C(CC=C(C)C)O)O)C)O)OC8C(C(C(C(O8)C)O)O)OC9C(C(C
(C(O9)C)O)O)O)O)O)O)O.[Na+]
InChI: InChI=1/C56H92O27S.Na/c1-21(2)10-13-34(57)56(9,
69)33-12-11-28-27-19-31(30-18-26(83-84(70,71)72)14-16-54(30,
7)29(27)15-17-55(28,
33)8)78-51-45(68)46(38(61)25(6)76-51)80-52-47(81-49-43(66)40(63)35(58)22
(3)74-49)39(62)32(20-73-52)79-53-48(42(65)37(60)24(5)77-53)82-50-44(67)
41(64)36(59)23(4)75-50;/h10,15,22-28,30-53,57-69H,11-14,16-20H2,1-9H3,
(H,70,71,72);/q;+1/p-1/fC56H91O27S.Na/q-1;m

 
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