2-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10-trimethyl-3-propan-2-yl-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]ethanol
PubChem CID: 162901336
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10-trimethyl-3-propan-2-yl-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 9.4 |
| Molecular Formula | C28H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVKKPKCOUHNQJD-CCWJLAOZSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -6.618 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.766 |
| Compound Name | 2-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10-trimethyl-3-propan-2-yl-15-prop-1-en-2-yl-1,2,3,5,6,7,8,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]ethanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9948842 |
| Inchi | InChI=1S/C28H48O/c1-18(2)21-9-8-20-12-14-27(6)23(25(20)21)10-11-24-26(5,16-17-29)22(19(3)4)13-15-28(24,27)7/h19-25,29H,1,8-17H2,2-7H3/t20-,21+,22+,23-,24-,25-,26+,27-,28-/m1/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCO)CC[C@H]3[C@]2(CC[C@@H]4[C@@H]3[C@@H](CC4)C(=C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients