2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID: 5316310
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IJXBMSZEDRDWOR-UCQVJLHTSA-N |
| Fcsp3 | 0.7241379310344828 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.288 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 468.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.168630800000001 |
| Inchi | InChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19?,20?,22?,23?,24?,25?,28-,29-/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)C=CC5)C)C)COC |
| Xlogp | 4.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H40O5 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients