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(4S,7R,8S,11R,18S,21R,22S,25R)-7,11,21-Trimethyl-4-(1-methylethyl)-18-((1S)-1-methylpropyl)-25-(phenylmethyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone

HCID 9767970
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Basic information

CAS
81120-74-3
Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C
InChIKey
CFXBLGFMQUFLKS-FUEDQDKVSA-N
Molecular formula
C37H46N8O6S2
Average molar mass
762.9 g/mol
Monoisotopic mass
762.29817356

Overview

Patellamide C is a cyclic peptide.

Names & identifiers

Preferred name
(4S,7R,8S,11R,18S,21R,22S,25R)-7,11,21-Trimethyl-4-(1-methylethyl)-18-((1S)-1-methylpropyl)-25-(phenylmethyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone
IUPAC
(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-7,21,25-trimethyl-18-propan-2-yl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

Names & synonyms

Patellamide C81120-74-3(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-7,21,25-trimethyl-18-propan-2-yl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-((2S)-butan-2-yl)-7,21,25-trimethyl-18-propan-2-yl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetroneRefChem:906166(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-butan-2-yl-7,21,25-trimethyl-18-propan-2-yl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone(4S,7R,8S,11R,18S,21R,22S,25R)-7,11,21-Trimethyl-4-(1-methylethyl)-18-((1S)-1-methylpropyl)-25-(phenylmethyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetroneCHEMBL501924SCHEMBL17251953CHEBI:80064Q27149216

Database identifiers

CAS
81120-74-3
PubChem CID
9767970
ChEMBL
CHEMBL501924
ChEBI
CHEBI:80064

Properties

Computed structural properties

XLogP
5
Topological polar surface area
242 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
12
Rotatable bonds
5
Heavy atoms
53
Formal charge
0
Complexity
1,430

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