(9S,10S,14R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5317272
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GBJKHDVRXAVITG-YNXITYSZSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (9S,10S,14R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10S,14R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.549702000000002 |
| Inchi | InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17?,20?,21?,22?,24-,25?,28-,29-,30?/m0/s1 |
| Smiles | CC(CC(C1C(O1)(C)C)O)C2=C3CC([C@H]4[C@]5(CCC(=O)C(C5CCC4([C@]3(CC2)C)C)(C)C)C)O |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients