(1S,6S)-4-[2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1-methyl-6-[(3R)-3-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID: 163072037
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,6S)-4-[2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1-methyl-6-[(3R)-3-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoyl]cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C50H78O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRGMIRPYRQVNGC-WUUBZBNVSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.432 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.211 |
| Compound Name | (1S,6S)-4-[2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1-methyl-6-[(3R)-3-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoyl]cyclohex-3-ene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.585 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.585 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 759.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.326847799999998 |
| Inchi | InChI=1S/C50H78O5/c1-31(33-17-23-47(9)39-15-14-37-43(4,5)40(52)19-25-49(37)30-50(39,49)27-26-46(33,47)8)28-35(51)34-29-32(16-22-44(34,6)41(53)54)12-13-38-45(7)21-11-20-42(2,3)36(45)18-24-48(38,10)55/h16,31,33-34,36-39,55H,11-15,17-30H2,1-10H3,(H,53,54)/t31-,33-,34-,36+,37+,38-,39+,44+,45+,46-,47+,48-,49-,50+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@H]1CC(=CC[C@]1(C)C(=O)O)CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(C)O)(C)C)C)[C@H]4CC[C@@]5([C@@]4(CC[C@]67[C@H]5CC[C@@H]8[C@]6(C7)CCC(=O)C8(C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients