CAS 135575-42-7

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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

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 Formula	C₅₀H₈₀N₈O₁₇
Molecular Weight	1065.2 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	20
Exact Mass	1064.56414311 g/mol
Monoisotopic Mass	1064.56414311 g/mol
Topological Polar Surface Area	411 Å²
Heavy Atom Count	75
Formal Charge	0
Complexity	1930
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1