methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
AlkaPlorer ID: AK002354
Synonym: None
IUPAC Name: methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Structure
SMILES: CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
InChI: InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28?,31?,35+,37+,40+,43-/m1/s1
InChIKey: YBBXESOBDXAWTH-SORPUKNISA-N
Reference
Cytotoxic indole alkaloids from Tabernaemontana officinalis
PubChem CID: 183141
CAS: 204581-20-4
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana bufalina | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Tabernaemontana divaricata | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 706.9280000000001
TPSA？: 99.89
MolLogP？: 6.5688000000000075
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|