(E,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6S,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]-2-methylhept-2-enoic acid
PubChem CID: 21574222
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| Compound Synonyms | CHEMBL519062 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6S,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]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRAGGNASSAZGAD-IFYOZDGCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.236 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.218 |
| Compound Name | (E,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6S,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]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.0176966000000025 |
| Inchi | InChI=1S/C30H46O5/c1-18(24(33)34)9-8-10-19(2)27(6)17-23-30(35-23)28(27,7)15-13-22(32)29(30)16-11-20-25(3,4)21(31)12-14-26(20,29)5/h9,19-21,23,31H,8,10-17H2,1-7H3,(H,33,34)/b18-9+/t19-,20+,21+,23-,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=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