Molecule ID: 24899411

IUPAC Name: (2S,3R,4R,6R)-4-amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaene-16,18-dione

Description: The molecule is a indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of phenols. It derives from a staurosporine.

SMILES: CO[C@@H]1[C@H](N)C[C@H]2O[C@]1(C)n1c3ccc(O)c(O)c3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4=O

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

InChI: InChI=1S/C27H22N4O6/c1-27-24(36-2)11(28)9-15(37-27)30-12-6-4-3-5-10(12)16-19-20(26(35)29-25(19)34)18-17-13(7-8-14(32)23(17)33)31(27)22(18)21(16)30/h3-8,11,15,24,32-33H,9,28H2,1-2H3,(H,29,34,35)/t11-,15-,24-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 2.0