(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
PubChem CID: 102117088
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Molecular Formula | C40H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCNLLLQYNIILBJ-VVBHNDABSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.633 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.381 |
| Compound Name | (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 580.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -10.466744413953489 |
| Inchi | InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,37-25-/t36-,40-/m0/s1 |
| Smiles | CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients