[(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate
PubChem CID: 163186083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C37H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGCJZTSLEBUZPA-FBBHUZEHSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.83 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.426 |
| Compound Name | [(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,16-dihydroxy-8-(2-hydroxyphenoxy)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(methoxycarbonylamino)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.32 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.107636 |
| Inchi | InChI=1S/C37H46N2O9/c1-4-39-18-35(19-47-33(43)20-9-5-6-10-24(20)38-34(44)46-3)14-13-29(41)37-22-15-21-27(45-2)17-36(30(22)31(21)42,23(32(37)39)16-28(35)37)48-26-12-8-7-11-25(26)40/h5-12,21-23,27-32,40-42H,4,13-19H2,1-3H3,(H,38,44)/t21-,22-,23+,27+,28-,29+,30-,31+,32-,35+,36+,37-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)OC7=CC=CC=C7O)O)COC(=O)C8=CC=CC=C8NC(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients