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89383-05-1 | sodium 2-[6-[3,5-dihydroxy-2-[[17-(2-hydroxy-6-methyl-4-oxo-heptan-2-yl)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-oxan-4-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)o
CAS No: 89383-05-1 Catalog No: AG003WMA MDL No:
Product Description
Catalog Number:
AG003WMA
Chemical Name:
sodium 2-[6-[3,5-dihydroxy-2-[[17-(2-hydroxy-6-methyl-4-oxo-heptan-2-yl)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-oxan-4-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)o
CAS Number:
89383-05-1
Molecular Formula:
C62H101NaO32S
Molecular Weight:
1413.5009
IUPAC Name:
sodium;[6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
InChI:
InChI=1S/C62H102O32S.Na/c1-22(2)16-27(64)19-62(9,78)36-11-10-30-29-18-33(32-17-28(94-95(79,80)81)12-14-60(32,7)31(29)13-15-61(30,36)8)87-56-48(76)51(40(68)25(5)85-56)91-58-52(92-55-47(75)44(72)38(66)24(4)84-55)42(70)35(21-82-58)89-59-53(45(73)41(69)34(20-63)88-59)93-57-49(77)50(39(67)26(6)86-57)90-54-46(74)43(71)37(65)23(3)83-54;/h13,22-26,28-30,32-59,63,65-78H,10-12,14-21H2,1-9H3,(H,79,80,81);/q;+1/p-1
InChI Key:
BEQCTYBKIFVUHG-UHFFFAOYSA-M
SMILES:
OCC1OC(OC2COC(C(C2O)OC2OC(C)C(C(C2O)O)O)OC2C(O)C(C)OC(C2O)OC2CC3C4CCC(C4(C)CC=C3C3(C2CC(CC3)OS(=O)(=O)[O-])C)C(CC(=O)CC(C)C)(O)C)C(C(C1O)O)OC1OC(C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)O.[Na+]
Properties
Complexity:
2740
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1412.589g/mol
Formal Charge:
0
Heavy Atom Count:
96
Hydrogen Bond Acceptor Count:
32
Hydrogen Bond Donor Count:
15
Isotope Atom Count:
0
Molecular Weight:
1413.508g/mol
Monoisotopic Mass:
1412.589g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
506A^2
Undefined Atom Stereocenter Count:
38
Undefined Bond Stereocenter Count:
0
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