(3S,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol
PubChem CID: 5319341
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DABHSVCBZNIZDT-MHUFAPGVSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.636 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.666 |
| Compound Name | (3S,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.425102000000002 |
| Inchi | InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17-,18-,19?,21+,22?,23-,24?,25?,28+,29?,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC=C3C2CCC4([C@@]3(CC[C@H]4[C@@H]5C[C@@H](OC5O)C6C(O6)(C)C)C)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients