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Also known as: Pneumocandin b0, 135575-42-7, Chembl269311, N-[(3s,6s,9s,11r,15s,18s,20r,21r,24s,25s)-3-[(1r)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1r)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide, L-688786, L-688,786
Molecular Formula
C50H80N8O17
Molecular Weight
1065.2  g/mol
InChI Key
DQXPFAADCTZLNL-ZESADUFFSA-N

CAS 135575-42-7
1 2D Structure

CAS 135575-42-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
2.1.2 InChI
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42+,43+,46-/m1/s1
2.1.3 InChI Key
DQXPFAADCTZLNL-ZESADUFFSA-N
2.1.4 Canonical SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O
2.1.5 Isomeric SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=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)O)O)[C@@H](CC(=O)N)O)O)O)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. L 688,786

2. L 688786

3. L-688,786

4. L-688786

5. Pneumocandin B(0)

6. Pneumocandin B0

7. Pneumocardin B(0)

2.2.2 Depositor-Supplied Synonyms

1. Pneumocandin B0

2. 135575-42-7

3. Chembl269311

4. N-[(3s,6s,9s,11r,15s,18s,20r,21r,24s,25s)-3-[(1r)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1r)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

5. L-688786

6. L-688,786

7. Hydroxy Echinocandin

8. Schembl8444763

9. Ex-a1768

10. Bdbm50043897

11. Mfcd28168025

12. Ft-0697597

13. 575p427

14. J-006720

15. J-523985

16. (2r,6s,9s,11r,12r,14as,15s,20s,23s,25as)-20-[2-carbamoyl-1(r)-hydroxyethyl]-23-[1(s),2(s)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-9-(10,12-dimethyltetradecanamido)-2,11,12,15-tetrahydroxy-6-[1(r)-hydroxyethyl]perhydrodipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-5,8,14,19,22,25-hexaone

17. (3s)-(4r,5r)-n2-[(10r,12s)-10,12-dimethyl-1-oxotetradecyl]- 4,5-dihydroxy-l-ornithyl-l-threonyl-(4r)-4-hydroxy-l-prolyl-(4s)-4-hydroxy-4-(4-hydroxyphenyl)-l-threonyl-(3r)-3-hydroxy-l-glutaminyl-3-hydroxy-l-proline (6->1)-lactam

18. 10,12-dimethyl-tetradecanoic Acid [3-(2-carbamoyl-1-hydroxy-ethyl)-6-[1,2-dihydroxy-2-(4-hydroxy-phenyl)-ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxy-ethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaaza-tricyclo[22.3.0.0*9,13*]heptacos-18-yl]-amide

19. 1n-[20-(2-carbamoyl-1-hydroxyethyl)-23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-(1-hydroxyethyl)-5,8,14,19,22,25-hexaoxoperhydrodipyrrolo[2,1-c:2,1-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-10,12-dimethyltetradecanam

20. N-[[(1r)-3-amino-1-hydroxy-3-oxo-propyl]-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

2.3 Create Date
2005-08-01
3 Chemical and Physical Properties
Molecular Weight 1065.2 g/mol
Molecular Formula C50H80N8O17
XLogP30.5
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Exact Mass1064.56414311 g/mol
Monoisotopic Mass1064.56414311 g/mol
Topological Polar Surface Area411 Ų
Heavy Atom Count75
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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Duphat
Not Confirmed
  • fda
  • EDQM
  • WHO-GMP

Virtual BoothShanghai Minbiotech is the leading producer of biopharmaceuticals and a variety of high-end generic & innovative drugs.

Pneumocandin B0

CAS Number : 135575-42-7

End Use API :

About the Company : ​Headquartered in Fengxian District, Shanghai Minbiotech Co., Ltd. is a company specializing in the R&D and production of advanced pharmaceutical intermediates and biological APIs. Th...

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