3-[(3S,10S,13R,14S)-3-[(2R,4R,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 6325348
Connections displayed (default: 10).
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| Topological Polar Surface Area | 100.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,10S,13R,14S)-3-[(2R,4R,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C30H47NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLCJXHUAXDJDFZ-FQSMNROSSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.818 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.488 |
| Compound Name | 3-[(3S,10S,13R,14S)-3-[(2R,4R,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 517.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 517.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 517.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.543483400000002 |
| Inchi | InChI=1S/C30H47NO6/c1-17-27(31)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(32)35-16-18/h13,17,19-24,26-27,33H,5-12,14-16,31H2,1-4H3/t17-,19?,20-,21?,22?,23?,24+,26-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)C)OC)N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients