Molecule ID: 135563649

IUPAC Name: (3S)-3-[(2S)-butan-2-yl]-11,19-dihydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

Description: The molecule is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.

SMILES: CC[C@H](C)[C@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O)cccc4C3=O)N21

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][Ring2][Ring1][#Branch1][Ring2][Ring1][O]

InChI: InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23?/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 4.7