(1S)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-methoxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-N,N-dimethylethanamine
PubChem CID: 162862280
Connections displayed (default: 10).
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| Topological Polar Surface Area | 25.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-methoxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-N,N-dimethylethanamine |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H39NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPFFFQVBOVZIGP-FFIDVGPSSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.764 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.895 |
| Compound Name | (1S)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-methoxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-N,N-dimethylethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 373.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.610502199999999 |
| Inchi | InChI=1S/C24H39NO2/c1-15(25(4)5)24-21(27-24)14-20-18-8-7-16-13-17(26-6)9-11-22(16,2)19(18)10-12-23(20,24)3/h7,15,17-21H,8-14H2,1-6H3/t15-,17-,18+,19-,20-,21+,22-,23-,24+/m0/s1 |
| Smiles | C[C@@H]([C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients