[(3S,6S,9S,12S,14R,16S,19S,22S,27aS)-3-benzyl-12-(4-carbamimidamidobutyl)-19-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-16-isopropyl-14-methyl-1,4,7,10,13,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaa
AlkaPlorer ID: AK145513
Synonym: None
IUPAC Name: 2-[(3S,6S,9S,11R,13S,16S,19S,22S,25S)-22-benzyl-13-[4-(diaminomethylideneamino)butyl]-6-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-11-methyl-2,5,8,12,15,18,21,24-octaoxo-9-propan-2-yl-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-19-yl]acetic acid
Structure
SMILES: CC(C)[C@@H]1N[C@H](C)C(=O)[C@H](CCCCNC(=N)N)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H]([C@@H](C)O)N=C1O
InChI: InChI=1S/C48H69N11O13/c1-25(2)38-45(70)58-39(27(4)61)46(71)56-34(22-29-15-17-30(62)18-16-29)47(72)59-20-10-14-36(59)44(69)55-32(21-28-11-6-5-7-12-28)41(66)54-33(23-37(63)64)42(67)57-35(24-60)43(68)53-31(40(65)26(3)52-38)13-8-9-19-51-48(49)50/h5-7,11-12,15-18,25-27,31-36,38-39,52,60-62H,8-10,13-14,19-24H2,1-4H3,(H,53,68)(H,54,66)(H,55,69)(H,56,71)(H,57,67)(H,58,70)(H,63,64)(H4,49,50,51)/t26-,27-,31+,32+,33+,34+,35+,36+,38+,39+/m1/s1
InChIKey: LVMQORQTDFHHCU-QMUPTQNESA-N
Reference
Proline-Containing Cyclopeptides from the Marine Sponge <i>Phakellia fusca</i>
PubChem CID: 162858386
LOTUS: LTS0144857
SuperNatural Ⅲ: SN0216540-01
NPASS: NPC71227
Source
Properties Information
Molecule Weight: 1008.1439999999998
TPSA？: 404.8400000000001
MolLogP？: 2.2055700000000136
Number of H-Donors: 14
Number of H-Acceptors: 14
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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