CAS 1029890-89-8

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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

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 Formula	C₃₄H₅₂ClN₇O₁₅
Molecular Weight	834.3 g/mol
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	365
Heavy Atom Count	57
Formal Charge	0
Complexity	1450
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	2