[(1S,3R,6S,7R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]methanol
PubChem CID: 101603248
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,7R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQFLJUFXAGSUHT-MREYFUIYSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.113 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.985 |
| Compound Name | [(1S,3R,6S,7R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.361 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.750603600000001 |
| Inchi | InChI=1S/C27H46N2O/c1-18(29(6)7)19-10-12-25(4)21-9-8-20-23(2,17-30)22(28-5)11-13-26(20)16-27(21,26)15-14-24(19,25)3/h8-9,18-22,28,30H,10-17H2,1-7H3/t18-,19+,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H]([C@]5(C)CO)NC)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients