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FR 901379 sodium

CAT: 0926-FF45539-01Size: 0.25 gDry Ice: NoHazardous: No
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CAS Number
1609399-30-5
Synonyms
1H-Dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine, cyclic peptide deriv
Smiles
CCCCCCCCCCCCCCCC (=O) N[C@H]1C[C@H] ([C@H] (NC (=O) [C@@H]2[C@H] ([C@H] (CN2C (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H]3C[C@H] (CN3C (=O) [C@@H] (NC1=O) [C@@H] (C) O) O) [C@@H] ([C@H] (C4=CC (=C (C=C4) O) OS (=O) (=O) O) O) O) [C@@H] (CC (=O) N) O) C) O) O) O
Molecular Formula
C51H81N8O21S·Na
Molecular Weight
1,197.29 g/mol
Controlled
No

Chemical Information

FR-901379

a water- soluble Echinocandin compound; structure in first source

CAS Number1609399-30-5
PubChem CID9876882
IUPAC Name[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Molecular FormulaC51H82N8O21S
Molecular Weight1175.3
XLogP0.5
Topological Polar Surface Area483
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Heavy Atom Count81
Formal Charge0
Complexity2230
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O
InChI
InChI=1S/C51H82N8O21S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-30-22-34(64)47(72)57-49(74)41-42(67)26(2)24-59(41)51(76)39(33(63)23-36(52)65)55-48(73)40(44(69)43(68)28-18-19-32(62)35(20-28)80-81(77,78)79)56-46(71)31-21-29(61)25-58(31)50(75)38(27(3)60)54-45(30)70/h18-20,26-27,29-31,33-34,38-44,47,60-64,67-69,72H,4-17,21-25H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t26-,27+,29+,30-,31-,33+,34+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1
InChIKey
KAPLTEIQCKDUAT-UYCSHIFKSA-N
Chemical Structure
2D Structure
2D structure of FR-901379
CAS: 1609399-30-5
CID: 9876882
Formula: C51H82N8O21S
MW: 1175.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1175.3
XLogP30.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Exact Mass1174.53152283
Monoisotopic Mass1174.53152283
Topological Polar Surface Area483 Ų
Heavy Atom Count81
Formal Charge0
Complexity2230
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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