methyl (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate
PubChem CID: 5319683
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRQJABPIUKTDGR-SHACOYAVSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.186 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.395 |
| Compound Name | methyl (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.490870200000002 |
| Inchi | InChI=1S/C31H48O4/c1-20(19-32)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(2,3)26(33)15-16-29(25,4)23(24)14-18-30(22,31)5/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/b20-9-/t21?,22?,23?,25?,29-,30?,31-/m1/s1 |
| Smiles | C/C(=C/CCC(C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients