(3S,5S,8R,9S,10S,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID: 12095947
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| Topological Polar Surface Area | 15.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C24H42N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYTBMURTERFGRG-LRBBLMIVSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.115 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.104 |
| Compound Name | (3S,5S,8R,9S,10S,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.335 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 358.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2737068 |
| Inchi | InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h10,16-20,22,25H,7-9,11-15H2,1-6H3/t16-,17-,18-,19-,20+,22-,23-,24+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC=C2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC)C)C)N(C)C |
| Nring | 4.0 |
| 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