(8R,10R)-17-[(5E)-7-hydroxy-6-methylhepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5318180
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,10R)-17-[(5E)-7-hydroxy-6-methylhepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQNLRMVMODTKOO-YUICVKHOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.791 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.593 |
| Compound Name | (8R,10R)-17-[(5E)-7-hydroxy-6-methylhepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.534414400000003 |
| Inchi | InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-29(6)23(22)11-12-25-28(5)16-15-26(32)27(3,4)24(28)14-18-30(25,29)7/h9,22-25,31H,2,8,10-19H2,1,3-7H3/b20-9+/t22?,23?,24?,25?,28-,29?,30+/m0/s1 |
| Smiles | C/C(=C\CCC(=C)C1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients