methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15Z,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 101226050
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15Z,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C43H52N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKMMTZWJQROODJ-JVSOVFTPSA-N |
| Fcsp3 | 0.5348837209302325 |
| Logs | -3.58 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.544 |
| Compound Name | methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15Z,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.389 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.389 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.173368954716982 |
| Inchi | InChI=1S/C43H52N4O6/c1-6-24-16-23-19-42(40(50)52-4)38-28(14-15-47(20-23)39(24)42)27-12-13-33(49)35(37(27)45-38)30-17-31-25(7-2)21-46(3)34(43(31,22-48)41(51)53-5)18-29-26-10-8-9-11-32(26)44-36(29)30/h7-13,23-24,30-31,34,39,44-45,48-49H,6,14-22H2,1-5H3/b25-7+/t23-,24+,30-,31+,34+,39+,42-,43+/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@H]7/C(=C/C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)O)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients