(1R,3aS,5aS,5bR,7R,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
PubChem CID: 12040949
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL509225 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aS,5aS,5bR,7R,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLMDUACVPBWIGN-WHXPFMOASA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.404 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.236 |
| Compound Name | (1R,3aS,5aS,5bR,7R,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.933991200000001 |
| Inchi | InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19+,20+,22+,23-,27+,28+,29-,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C(=O)O)C)O)(C)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Odoratissimum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Jasminum Odoratissimum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Odoratissimum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Viburnum Acuminatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Viburnum Betulifolium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Viburnum Chingii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Viburnum Colebrookianum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Viburnum Coriaceum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Viburnum Cotinifolium (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Viburnum Cylindricum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Viburnum Dilatatum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Viburnum Erubescens (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Viburnum Foetidum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Viburnum Furcatum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Viburnum Grandiflorum (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Viburnum Nervosum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Viburnum Opulus (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Viburnum Orientale (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Viburnum Prunifolium (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Viburnum Punctatum (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Viburnum Rhytidophyllum (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Viburnum Suspensum (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Viburnum Urceolatum (Plant) Rel Props:Reference: