(Z)-2-(hydroxymethyl)-6-[(1S,3R,6S,15R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
PubChem CID: 5318257
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-2-(hydroxymethyl)-6-[(1S,3R,6S,15R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHNPSDFJISCODJ-HNUKLNQISA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.111 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.91 |
| Compound Name | (Z)-2-(hydroxymethyl)-6-[(1S,3R,6S,15R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.5844346000000025 |
| Inchi | InChI=1S/C29H46O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-24,30-31H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,24+,27-,28+,29-/m1/s1 |
| Smiles | CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients