3-(2-Ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol
PubChem CID: 5319864
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVRYVBPXOLQNPV-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.087 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.342 |
| Compound Name | 3-(2-Ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.277000400000001 |
| Inchi | InChI=1S/C30H52O4/c1-8-34-25(2,3)30(33)16-15-27(5)23-10-9-22-26(4)13-12-20(31)17-19(26)11-14-28(22,6)29(23,7)18-21(32)24(27)30/h19-24,31-33H,8-18H2,1-7H3 |
| Smiles | CCOC(C)(C)C1(CCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC(C5)O)C)C)C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients