3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
PubChem CID: 90644329
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| Compound Synonyms | CHEMBL3289104, DTXSID301100062, BDBM50019151, (1S,2S,4aR,4bS,6aR,10aR,12aR)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-Hexadecahydro-1,4a,4b,6a,9,9-hexamethyl-2-(1-methylethyl)-1-chrysenepropanoic acid, 3794-89-6 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O14684, P05979, P35354 |
| Iupac Name | 3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCGWJBFJKGLLKF-BIEDGCQKSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.789 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.833 |
| Compound Name | 3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.167313600000004 |
| Inchi | InChI=1S/C30H50O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,20-21,23-24H,10-19H2,1-8H3,(H,31,32)/t21-,23-,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients