Deoxy micafungin free base

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C56H71N9O22S
Molecular Weight	1254.275
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4CC[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)C7=CC=C(O)C(OS(O)(=O)=O)=C7)[C@H](O)CC(N)=O

InChI

InChIKey=KXTOQIFHMIHSIH-OZKMMMNMSA-N

InChI=1S/C56H71N9O22S/c1-4-5-6-19-85-33-14-11-29(12-15-33)39-22-35(63-86-39)28-7-9-30(10-8-28)50(75)58-34-16-18-42(71)59-54(79)46-47(72)26(2)24-65(46)56(81)44(38(69)23-41(57)70)61-53(78)45(49(74)48(73)31-13-17-37(68)40(20-31)87-88(82,83)84)62-52(77)36-21-32(67)25-64(36)55(80)43(27(3)66)60-51(34)76/h7-15,17,20,22,26-27,32,34,36,38,42-49,66-69,71-74H,4-6,16,18-19,21,23-25H2,1-3H3,(H2,57,70)(H,58,75)(H,59,79)(H,60,76)(H,61,78)(H,62,77)(H,82,83,84)/t26-,27+,32+,34-,36-,38+,42+,43-,44-,45-,46-,47-,48-,49-/m0/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

Deoxy micafungin free base

Common Name

English

1-[(5R)-5-Hydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]pneumocandin A0

Preferred Name

English

Pneumocandin A0, 1-[(5R)-5-hydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-

Systematic Name

English

Code System Code Type Description

CAS

1392514-02-1

Created by admin on Wed Apr 02 21:13:54 GMT 2025 , Edited by admin on Wed Apr 02 21:13:54 GMT 2025

PRIMARY

FDA UNII

6Q5U9YWN9U

Created by admin on Wed Apr 02 21:13:54 GMT 2025 , Edited by admin on Wed Apr 02 21:13:54 GMT 2025

PRIMARY

PUBCHEM