N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[(R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(p-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C51H86N10O15
Molecular Weight	1079.2865
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[(R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(p-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<sup>

Structure Search

SMILES

CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CO)NC1=O)[C@H](O)[C@@H](O)C4=CC=C(O)C=C4)[C@H](O)CCN

InChI

InChIKey=GINOBWNPZWJLMW-UOHQDOHQSA-N

InChI=1S/C51H86N10O15/c1-4-28(2)23-29(3)11-9-7-5-6-8-10-12-39(68)55-33-25-38(67)45(54-21-20-53)59-49(74)42-37(66)18-22-60(42)51(76)40(36(65)17-19-52)57-48(73)41(44(70)43(69)30-13-15-31(63)16-14-30)58-47(72)35-24-32(64)26-61(35)50(75)34(27-62)56-46(33)71/h13-16,28-29,32-38,40-45,54,62-67,69-70H,4-12,17-27,52-53H2,1-3H3,(H,55,68)(H,56,71)(H,57,73)(H,58,72)(H,59,74)/t28-,29+,32+,33-,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C51H86N10O15
Molecular Weight	1079.2865
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	15 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:18:49 GMT 2025` Edited by `admin` on `Wed Apr 02 17:18:49 GMT 2025`
Record UNII	3UF9RG9AFQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[(R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(p-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(hydroxymethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0

Systematic Name

English

Caspofungin Impurity A

Preferred Name

English

L-Proline, (4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithyl-L-seryl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-ornithyl-3-hydroxy-, (6?15)

Systematic Name

English

Code System Code Type Description

PUBCHEM

44610345

Created by admin on Wed Apr 02 17:18:49 GMT 2025 , Edited by admin on Wed Apr 02 17:18:49 GMT 2025

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CAS

1202167-57-4

Created by admin on Wed Apr 02 17:18:49 GMT 2025 , Edited by admin on Wed Apr 02 17:18:49 GMT 2025

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FDA UNII

3UF9RG9AFQ

Created by admin on Wed Apr 02 17:18:49 GMT 2025 , Edited by admin on Wed Apr 02 17:18:49 GMT 2025

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