(2'S,3R,3aR,3'aS,5aS,6'S,7S,7'aR,9aS,9bR)-2',6'-dihydroxy-3a,3'a,5a,7',7',9a-hexamethyl-3-propan-2-ylspiro[1,2,3,4,5,8,9,9b-octahydrocyclopenta[a]naphthalene-7,3'-1,2,4,5,6,7a-hexahydroindene]-6-one
PubChem CID: 101320300
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2'S,3R,3aR,3'aS,5aS,6'S,7S,7'aR,9aS,9bR)-2',6'-dihydroxy-3a,3'a,5a,7',7',9a-hexamethyl-3-propan-2-ylspiro[1,2,3,4,5,8,9,9b-octahydrocyclopenta[a]naphthalene-7,3'-1,2,4,5,6,7a-hexahydroindene]-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDAAZMSLNSRDGX-OUGADINZSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.747 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.089 |
| Compound Name | (2'S,3R,3aR,3'aS,5aS,6'S,7S,7'aR,9aS,9bR)-2',6'-dihydroxy-3a,3'a,5a,7',7',9a-hexamethyl-3-propan-2-ylspiro[1,2,3,4,5,8,9,9b-octahydrocyclopenta[a]naphthalene-7,3'-1,2,4,5,6,7a-hexahydroindene]-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.021807400000001 |
| Inchi | InChI=1S/C30H50O3/c1-18(2)19-9-10-20-26(19,5)13-14-29(8)24(33)30(16-15-27(20,29)6)23(32)17-21-25(3,4)22(31)11-12-28(21,30)7/h18-23,31-32H,9-17H2,1-8H3/t19-,20-,21+,22+,23+,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4(C3=O)[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients