Pneumocandin M1

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Also known as: 168110-44-9, Fr179642, Fr-179642, Micafungin fr-179642 impurity, 44677o2tdo, Fr-133303

Molecular Formula

C₃₅H₅₂N₈O₂₀S

Molecular Weight

936.9 g/mol

InChI Key

QCYMOOBOFFUBHZ-CPYYHODSSA-N

FDA UNII

44677O2TDO

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-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

2.1.2 InChI

InChI=1S/C35H52N8O20S/c1-11-9-43-25(26(11)50)33(57)41-31(55)19(48)7-15(36)29(53)38-22(12(2)44)34(58)42-10-14(45)6-16(42)30(54)40-24(32(56)39-23(35(43)59)18(47)8-21(37)49)28(52)27(51)13-3-4-17(46)20(5-13)63-64(60,61)62/h3-5,11-12,14-16,18-19,22-28,31,44-48,50-52,55H,6-10,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62)/t11-,12+,14+,15-,16-,18+,19+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1

2.1.3 InChI Key

QCYMOOBOFFUBHZ-CPYYHODSSA-N

2.1.4 Canonical SMILES

CC1CN2C(C1O)C(=O)NC(C(CC(C(=O)NC(C(=O)N3CC(CC3C(=O)NC(C(=O)NC(C2=O)C(CC(=O)N)O)C(C(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)C(C)O)N)O)O

2.1.5 Isomeric SMILES

C[C@H]1CN2[C@@H]([C@H]1O)C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C2=O)[C@@H](CC(=O)N)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)[C@@H](C)O)N)O)O

2.2 Other Identifiers

2.2.1 UNII

44677O2TDO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 168110-44-9

2. Fr179642

3. Fr-179642

4. Micafungin Fr-179642 Impurity

5. 44677o2tdo

6. Fr-133303

7. Pneumocandin A0, 1-[(4r,5r)-4,5-dihydroxy-l-ornithine]-4-[(4s)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-l-threonine]-

8. [5-[(1s,2s)-2-[(3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-3-[(1r)-3-amino-1-hydroxy-3-oxopropyl]-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

9. 1-((4r,5r)-4,5-dihydroxy-l-ornithine)-4-((4s)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-l-threonine)pneumocandin A0

10. Pneumocandin A0, 1-((4r,5r)-4,5-dihydroxy-l-ornithine)-4-((4s)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-l-threonine)-

11. Pneumocandin A0, 1-((4r,5r)-4,5-dihydroxy-l-ornithine)-4-((s)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-l-threonine)-

12. Fr 179642

13. Unii-44677o2tdo

14. Schembl14515067

15. Ex-a2749

16. Zinc299872166

17. Hy-129077

18. Cs-0103490

19. 5-((1s,2s)-2-((2r,6s,9s,11r,12r,14as,15s,16s,20s,23s,25as)-9-amino-20-((r)-3-amino-1-hydroxy-3-oxopropyl)-2,11,12,15-tetrahydroxy-6-((r)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl)-1,2-dihydroxyethyl)-2-hydroxyphenyl Hydrogen Sulfate

2.4 Create Date

2013-09-23

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₅₂N₈O₂₀S
Molecular Weight	936.9 g/mol
XLogP3	-9.3
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	9
Exact Mass	936.30185725 g/mol
Monoisotopic Mass	936.30185725 g/mol
Topological Polar Surface Area	480 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1860
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pneumocandin M1

Pneumocandin M1

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