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Also known as: 1029890-89-8, Ecbn hydrochloride, A-30912a nucleus (hydrochloride), Anidulafungin nucleus, (3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride, A-30912a nucleus hydrochloride
Molecular Formula
C34H52ClN7O15
Molecular Weight
834.3  g/mol
InChI Key
FKIXKMLIKIOEJP-WJXYPMDHSA-N

CAS 1029890-89-8
1 2D Structure

CAS 1029890-89-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride
2.1.2 InChI
InChI=1S/C34H51N7O15.ClH/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15;/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54);1H/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+;/m0./s1
2.1.3 InChI Key
FKIXKMLIKIOEJP-WJXYPMDHSA-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(C)O)C(C(C4=CC=C(C=C4)O)O)O)O)C(C)O)N)O)O.Cl
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](C)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)O)[C@@H](C)O)N)O)O.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1029890-89-8

2. Ecbn Hydrochloride

3. A-30912a Nucleus (hydrochloride)

4. Anidulafungin Nucleus

5. (3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride

6. A-30912a Nucleus Hydrochloride

7. Ex-a2430

8. Hy-108954

9. Cs-0033743

10. F86407

11. (3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochlor

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 834.3 g/mol
Molecular Formula C34H52ClN7O15
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area365
Heavy Atom Count57
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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