2-[(3R,8S,9R,10R,13R,16R)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
PubChem CID: 122130244
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(3R,8S,9R,10R,13R,16R)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C41H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPXIIGGPWPYUSJ-NNMCTYEQSA-N |
| Fcsp3 | 0.8536585365853658 |
| Logs | -3.751 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.88 |
| Compound Name | 2-[(3R,8S,9R,10R,13R,16R)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 762.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1002908000000025 |
| Inchi | InChI=1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19?,21-,22-,23?,25+,28-,29?,30?,31?,32?,33?,34?,35?,36?,38?,39-,40+,41?/m1/s1 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6(C5(C[C@H](C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients