Polyervinine
PubChem CID: 155538782
Connections displayed (default: 10).
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| Compound Synonyms | Polyervinine, CHEMBL4524874, CHEMBL4580115 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,29,31,34-octaene-16,27-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C43H46N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOLHCCPNGZDTFV-VHAPPMNBSA-N |
| Fcsp3 | 0.5813953488372093 |
| Logs | -3.921 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.295 |
| Compound Name | Polyervinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.321 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 778.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.765320536842107 |
| Inchi | InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44,49-50H,6-11,15-17H2,1-5H3/t26-,28-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=O)C(=C(C1=N3)OC)O)C(=O)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients