2-[(1R)-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]-4-methyl-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
PubChem CID: 11968398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R)-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]-4-methyl-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C34H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHOHERGSBUWNTN-PASICKHQSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -0.667 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.961 |
| Compound Name | 2-[(1R)-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]-4-methyl-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6130376 |
| Inchi | InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3/t19?,20-,22?,23?,24?,25?,26+,28-,29-,30+,32-,33-,34-/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)[C@@H](CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients