(E,4S,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6R,7aR,7'aS)-6-hydroxy-3',3a,3'a,7,7-pentamethyl-6'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,7'-1a,2,4,5-tetrahydroindeno[3,3a-b]oxirene]-3'-yl]-4-hydroxy-2-methylhept-2-enoic acid
PubChem CID: 44559610
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| Compound Synonyms | CHEMBL486815 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E,4S,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6R,7aR,7'aS)-6-hydroxy-3',3a,3'a,7,7-pentamethyl-6'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,7'-1a,2,4,5-tetrahydroindeno[3,3a-b]oxirene]-3'-yl]-4-hydroxy-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIFNGUMMVACBEH-HQIFYQGKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.075 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.279 |
| Compound Name | (E,4S,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6R,7aR,7'aS)-6-hydroxy-3',3a,3'a,7,7-pentamethyl-6'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,7'-1a,2,4,5-tetrahydroindeno[3,3a-b]oxirene]-3'-yl]-4-hydroxy-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.297890400000002 |
| Inchi | InChI=1S/C30H46O6/c1-17(24(34)35)14-19(31)15-18(2)27(6)16-23-30(36-23)28(27,7)12-10-22(33)29(30)13-8-20-25(3,4)21(32)9-11-26(20,29)5/h14,18-21,23,31-32H,8-13,15-16H2,1-7H3,(H,34,35)/b17-14+/t18-,19-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@]1(C[C@@H]2[C@@]3([C@@]1(CCC(=O)[C@@]34CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all