Basifungin

CAT: 0926-CFA78564-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-CFA78564-04Size:25 mg

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CAS Number

127785-64-2

MDL Number

MFCD00865571

Smiles

CCOC (=O) CC (CC1=CC=C (C=C1) Br) N.Cl

Molecular Formula

C60H92N8O11

Molecular Weight

1,101.4 g/mol

Controlled

Chemical Information

Basifungin

Basifungin, also known as aureuobacidin A, is a phosphorylceramide synthase inhibitor,.

CAS Number	127785-64-2
PubChem CID	9919816
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2R)-butan-2-yl]-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
Molecular Formula	C60H92N8O11
Molecular Weight	1101.4
XLogP	8.5
Topological Polar Surface Area	235
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Heavy Atom Count	79
Formal Charge	0
Complexity	2110

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@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)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

InChI

InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1

InChIKey

RLMLFADXHJLPSQ-QKCBWMAHSA-N

Chemical Structure

2D Structure

CAS: 127785-64-2

CID: 9919816

Formula: C60H92N8O11

MW: 1101.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1101.4
XLogP3	8.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	1100.68855578
Monoisotopic Mass	1100.68855578
Topological Polar Surface Area	235 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2110
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19156297-01	Basifungin

Basifungin

Chemical Information

Alternative Products

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