Molecule ID: 5281828

IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate

Description: The molecule is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid.

SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(\C)C2

SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@H1][Ring1][Ring2][C@H1][Branch1][C][C][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch2][N][=C][Branch1][C][O][O][Ring1][Branch2][C@H1][Branch1][Ring1][O][C][/C][=C][/C][=C][Branch1][C][\C][C][Ring2][Ring2][N]

InChI: InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 2.0