3H4
Summary
| Name: | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate |
| Synonyms: | PM060184 |
| Formula: | C31 H45 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 571.705 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate |
| OpenEye OEToolkits | 1.9.2 | [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]octa-1,6-dien-4-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C\C=C/C)C/C=C\NC(=O)C(NC(=O)\C=C/C=C\C(=C\C(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | IEKGSKLKBICCHQ-BDOJOPHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COC1=CC[CH](OC1=O)[CH](C)C=C(C)C=CC=CC(=O)N[CH](C(=O)NC=CC[CH](CC=CC)OC(N)=O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C=C\C[C@@H](C/C=C\NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C/[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC=CCC(CC=CNC(=O)C(C(C)(C)C)NC(=O)C=CC=CC(=CC(C)C1CC=C(C(=O)O1)OC)C)OC(=O)N |
