(1R,5R,6S,9R,11S,12R,14R)-22-[(1R)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol
PubChem CID: 163012614
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,5R,6S,9R,11S,12R,14R)-22-[(1R)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C24H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKCSFQZJDZSMCH-DJSPCUAQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.931 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.241 |
| Compound Name | (1R,5R,6S,9R,11S,12R,14R)-22-[(1R)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 417.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.274585200000001 |
| Inchi | InChI=1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/t15-,16-,19-,20+,21+,22-,23+,24+/m1/s1 |
| Smiles | C[C@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN(CCO3)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Sericea (Plant) Rel Props:Source_db:cmaup_ingredients