(3R,5S)-3-[(3S,8S,10S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylpropyl)oxolan-2-one
PubChem CID: 6325611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,5S)-3-[(3S,8S,10S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylpropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APZNVRCWPFKPAS-RHRKQGQCSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -3.868 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.626 |
| Compound Name | (3R,5S)-3-[(3S,8S,10S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylpropyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.146501200000001 |
| Inchi | InChI=1S/C30H50O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h17-25,31-32H,8-16H2,1-7H3/t18-,19+,20-,21?,22?,23?,24-,25?,28?,29+,30-/m0/s1 |
| Smiles | CC(C)C[C@H]1C[C@@H](C(=O)O1)[C@@H]2CCC3C2(CCC4[C@]3(C(CC5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients