(3S,10S,13S)-17-(1-aminoethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID: 5317107
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| Topological Polar Surface Area | 29.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,10S,13S)-17-(1-aminoethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C23H42N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNIVBQUTGDGBOE-MDFHISQGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.731 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.116 |
| Compound Name | (3S,10S,13S)-17-(1-aminoethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.335 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 346.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.410138600000001 |
| Inchi | InChI=1S/C23H42N2/c1-15(24)19-8-9-20-18-7-6-16-14-17(25(4)5)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15?,16?,17-,18?,19?,20?,21?,22-,23+/m0/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients