(3S,9R,14R,17S,20S)-17-benzyl-9-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-2,8,16,19-tetraoxo-N-[(Z)-2-phenylethenyl]-11,12-dithia-1,7,15,18-tetrazatricyclo[18.3.0.03,7]tricosane-14-carboxamide
AlkaPlorer ID: AK142306
Synonym: None
IUPAC Name: (3S,9R,14R,17S,20S)-17-benzyl-9-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-2,8,16,19-tetraoxo-N-[(Z)-2-phenylethenyl]-11,12-dithia-1,7,15,18-tetrazatricyclo[18.3.0.03,7]tricosane-14-carboxamide
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H]1CSSC[C@@H](C(O)=N/C=C\C2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C50H67N9O9S2/c1-5-31(4)42(57-44(62)34-20-21-41(60)52-34)48(66)54-35(26-30(2)3)45(63)56-38-29-70-69-28-37(43(61)51-23-22-32-14-8-6-9-15-32)55-46(64)36(27-33-16-10-7-11-17-33)53-47(65)39-18-12-24-58(39)50(68)40-19-13-25-59(40)49(38)67/h6-11,14-17,22-23,30-31,34-40,42H,5,12-13,18-21,24-29H2,1-4H3,(H,51,61)(H,52,60)(H,53,65)(H,54,66)(H,55,64)(H,56,63)(H,57,62)/b23-22-/t31-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey: IABDUXPKPFUKQR-LWGIRYQZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1002.2739999999995
TPSA？: 268.75
MolLogP？: 8.070100000000007
Number of H-Donors: 7
Number of H-Acceptors: 11
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | Activity | None | None | 10.1021/acs.jnatprod.7b00477 |
| Homo sapiens | HL-60 | Activity | None | None | 10.1021/acs.jnatprod.7b00477 |
| Homo sapiens | NOMO-1 | Activity | None | None | 10.1021/acs.jnatprod.7b00477 |
| Homo sapiens | Ramos | Activity | None | None | 10.1021/acs.jnatprod.7b00477 |
| None | Unchecked | Activity | None | None | 10.1021/acs.jnatprod.7b00477 |