methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14S,15Z)-15-ethylidene-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
PubChem CID: 54601825
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| Compound Synonyms | Voacanginine, Vocamine, VOACAMINE, Crystalline compound from Voacanga afracina, B 606109, NSC82591, 3371-85-5, 6,2':1,2]azepino[4,5-b]indole-6-carboxylic acid, 3-(14-carboxy-5-ethylidene-2,3,4,5,6,7,8,9-octahydro-3-methyl-2,6-methano-1H-azecino[5,4-b]indol-8-yl)-7-ethyl-6,6a,7,8,9,10,12,13-octahydro-2-methoxy-, dimethyl ester |
|---|---|
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14S,15Z)-15-ethylidene-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 |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C43H52N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCMIRXRRQJNZJT-DFGFQBNESA-N |
| Fcsp3 | 0.5348837209302325 |
| Logs | -4.738 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.24 |
| Compound Name | methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14S,15Z)-15-ethylidene-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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 704.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.828708246153847 |
| Inchi | InChI=1S/C43H52N4O5/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/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24-,28+,31+,35-,37?,40-,43+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]\7C([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients