(3R,5S,9R,10S,13R,14S,17R)-17-[(E,2R)-4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-N,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID: 162946844
Connections displayed (default: 10).
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| Topological Polar Surface Area | 15.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5S,9R,10S,13R,14S,17R)-17-[(E,2R)-4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-N,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H50N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYVDKLLQGBHWHH-AVMVHVBUSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.458 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.311 |
| Compound Name | (3R,5S,9R,10S,13R,14S,17R)-17-[(E,2R)-4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-N,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.289281000000002 |
| Inchi | InChI=1S/C31H50N2/c1-21(7-8-23-15-18-33(6)20-22(23)2)27-11-12-28-26-10-9-24-19-25(32-5)13-16-30(24,3)29(26)14-17-31(27,28)4/h7-8,10,21,24-25,27-29,32H,9,11-20H2,1-6H3/b8-7+/t21-,24+,25-,27-,28-,29+,30+,31-/m1/s1 |
| Smiles | CC1=C(CCN(C1)C)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5)NC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients