2-[15-(4-aminobutyl)-9-benzyl-21-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-12-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octaoxo-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-6-yl]acetic acid
AlkaPlorer ID: AK319293
Synonym: None
IUPAC Name: 2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-3-(4-hydroxyphenyl)-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-6-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
Structure
SMILES: CC(C)[C@@H]1N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C2=CC=C(O)C=C2)N=C1O
InChI: InChI=1S/C57H68N10O12/c1-32(2)48-56(78)66-49(35-19-23-38(69)24-20-35)57(79)67-26-10-16-46(67)55(77)64-43(28-34-17-21-37(68)22-18-34)52(74)63-45(30-47(70)71)54(76)61-42(27-33-11-4-3-5-12-33)51(73)62-44(29-36-31-59-40-14-7-6-13-39(36)40)53(75)60-41(50(72)65-48)15-8-9-25-58/h3-7,11-14,17-24,31-32,41-46,48-49,59,68-69H,8-10,15-16,25-30,58H2,1-2H3,(H,60,75)(H,61,76)(H,62,73)(H,63,74)(H,64,77)(H,65,72)(H,66,78)(H,70,71)/t41-,42-,43-,44-,45-,46-,48-,49-/m0/s1
InChIKey: BICXFXRKSZXLTI-CEQQNCMWSA-N
Reference
Proline-Containing Cyclopeptides from the Marine Sponge <i>Phakellia fusca</i>
PubChem CID: 163185155
LOTUS: LTS0078103
NPASS: NPC23251
Source
Properties Information
Molecule Weight: 1085.229
TPSA？: 368.0100000000001
MolLogP？: 7.519700000000008
Number of H-Donors: 12
Number of H-Acceptors: 12
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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