2-[(1S)-1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
PubChem CID: 6325018
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1S)-1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C34H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUUVUQOPURMCQD-FGUMGCADSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.611 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.347 |
| Compound Name | 2-[(1S)-1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,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 | 600.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.348443800000001 |
| Inchi | InChI=1S/C34H48O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h5,7-8,18,20,22-26,28-30,32,35,37-39H,6,9-16H2,1-4H3/t18-,20?,22?,23?,24?,25?,26+,28-,29-,30+,32+,33+,34-/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)[C@@H](C)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 | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients