methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 5317192
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C44H56N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABJYICNGIWOJHA-CPJRDHPNSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.111 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.991 |
| Compound Name | methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.425 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.585141754716982 |
| Inchi | InChI=1S/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,17-18,20-22H2,1-6H3/t23-,24?,27?,28?,30?,32?,37?,38?,39?,42?/m1/s1 |
| Smiles | CC[C@@H]1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Source_db:cmaup_ingredients