methyl (1S,12R,14R,15S,18S)-15-ethyl-12-[(1R,15R,17S,18R)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 155511099
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4435199 |
|---|---|
| Topological Polar Surface Area | 93.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,12R,14R,15S,18S)-15-ethyl-12-[(1R,15R,17S,18R)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-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 | 6.2 |
| Molecular Formula | C41H52N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFBGMBJYHCBISP-CBPUMKLDSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -3.408 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.889 |
| Compound Name | methyl (1S,12R,14R,15S,18S)-15-ethyl-12-[(1R,15R,17S,18R)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-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 | 664.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.399 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 664.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.731560934693879 |
| Inchi | InChI=1S/C41H52N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h7-10,16,18,21-23,26-27,30,32,35,37,40,42-43,46H,6,11-15,17,19-20H2,1-5H3/t21-,22+,23-,26-,27-,30-,32+,35+,37+,40+/m1/s1 |
| Smiles | CC[C@@H]1CN([C@H]2CC3=C([C@H](C[C@H]1[C@@H]2C(=O)OC)C4=C(C=C5C6=C([C@@H]7C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)NC5=C4)OC)NC9=CC=CC=C39)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients