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ACTIVE PHARMA INGREDIENTS

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Also known as: 127785-66-4, Brn 5474688, 3-(beta-hydroxy-n-methyl-l-phenylalanine)aureobasidin a, Aureobasidin a, 3-(beta-hydroxy-n-methyl-l-phenylalanine)-, Aureobasidin a, 3-(erythro-beta-hydroxy-n-methyl-l-phenylalanine)-, 144302-34-1

Molecular Formula

C₆₀H₉₂N₈O₁₂

Molecular Weight

1117.4 g/mol

InChI Key

CCOLHNQBJDUNIC-IJYBSRRDSA-N

(3S,6S,9S,12S,15R,18S,21S,29aS)-21-benzyl-3,15-bis[(2R)-butan-2-yl]-24-[(S)-hydroxy(phenyl)methyl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone is a natural product found in Aureobasidium pullulans with data available.

1 2D Structure

Aureobasidin E

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2R)-butan-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

2.1.2 InChI

InChI=1S/C60H92N8O12/c1-17-37(9)44-56(75)64(13)45(35(5)6)52(71)61-41(32-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)65(14)46(36(7)8)53(72)62-42(33-39-26-21-19-22-27-39)54(73)66(15)47(48(69)40-28-23-20-24-29-40)57(76)68-31-25-30-43(68)51(70)63-44/h19-24,26-29,34-38,41-50,69,79H,17-18,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,41+,42+,43+,44+,45+,46+,47?,48+,49-,50-/m1/s1

2.1.3 InChI Key

CCOLHNQBJDUNIC-IJYBSRRDSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C

2.1.5 Isomeric SMILES

CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N2CCC[C@H]2C(=O)N1)[C@H](C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 127785-66-4

2. Brn 5474688

3. 3-(beta-hydroxy-n-methyl-l-phenylalanine)aureobasidin A

4. Aureobasidin A, 3-(beta-hydroxy-n-methyl-l-phenylalanine)-

5. Aureobasidin A, 3-(erythro-beta-hydroxy-n-methyl-l-phenylalanine)-

6. 144302-34-1

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₉₂N₈O₁₂
Molecular Weight	1117.4 g/mol
XLogP3	8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	13
Exact Mass	1116.68347040 g/mol
Monoisotopic Mass	1116.68347040 g/mol
Topological Polar Surface Area	256 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	2140
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1