Compound Summary for: CID 23725093

Molecular Formula: C59H110N6NaO20P   Molecular Weight: 1277.496431   InChIKey: SARBMGXGWXCXFW-NXTQPLNWSA-M
Compound Information
CID 23725093
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1277.496431 [g/mol]
Molecular FormulaC59H110N6NaO20P
H-Bond Donor10
H-Bond Acceptor20
Rotatable Bond Count54
Exact Mass1276.741021
MonoIsotopic Mass1276.741021
Topological Polar Surface Area380
Heavy Atom Count87
Formal Charge0
Complexity1970
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Descriptors
IUPAC Namesodium;2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]ethyl 2,3-di(hexadecanoyloxy)propyl phosphate;hydrate
InChIInChI=1S/C59H109N6O19P.Na.H2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71;;/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78);;1H2/q;+1;/p-1/t42-,43-,44+,46?,47+,48+,52+,53?,54+,59+;;/m0../s1
InChIKeySARBMGXGWXCXFW-NXTQPLNWSA-M
Canonical SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H](C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]
Old Version Substance Information