methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopentanoate
PubChem CID: 162977963
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C28H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOPSRXYGWNFWSU-CDHOFQEASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.561 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.781 |
| Compound Name | methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.520967200000001 |
| Inchi | InChI=1S/C28H44O4/c1-25(2)22-10-9-21-20(26(22,3)14-13-23(25)30)12-16-27(4)19(11-15-28(21,27)5)18(8-7-17-29)24(31)32-6/h17-19,22-23,30H,7-16H2,1-6H3/t18-,19-,22-,23+,26+,27-,28+/m0/s1 |
| Smiles | C[C@@]12CCC3=C([C@]1(CC[C@H]2[C@H](CCC=O)C(=O)OC)C)CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients