phakellistatin 18
AlkaPlorer ID: AK099196
Synonym: None
IUPAC Name: (3S,6S,12S,15S,21S,24S,27S)-21-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C45H61N7O8/c1-5-27(3)37-42(57)47-33(25-29-13-8-7-9-14-29)44(59)51-23-11-17-36(51)41(56)49-38(28(4)6-2)45(60)52-24-12-15-34(52)39(54)46-32(26-30-18-20-31(53)21-19-30)43(58)50-22-10-16-35(50)40(55)48-37/h7-9,13-14,18-21,27-28,32-38,53H,5-6,10-12,15-17,22-26H2,1-4H3,(H,46,54)(H,47,57)(H,48,55)(H,49,56)/t27-,28-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey: PPBMKOPYMFQWPM-UZPVMMMDSA-N
Reference
Proline-Containing Cyclopeptides from the Marine Sponge <i>Phakellia fusca</i>
PubChem CID: 44236689
LOTUS: LTS0040358
SuperNatural Ⅲ: SN0291404-03
NPASS: NPC224315
Source
Properties Information
Molecule Weight: 828.0239999999998
TPSA？: 211.52
MolLogP？: 5.556600000000006
Number of H-Donors: 5
Number of H-Acceptors: 8
RingCount: 6