3-[(5S,7S,10S,14R,15R,16S,17S,19S,20R,22S)-7,17-dihydroxy-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-19-yl]-3-hydroxy-4-methylpentan-2-one
PubChem CID: 11102967
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(5S,7S,10S,14R,15R,16S,17S,19S,20R,22S)-7,17-dihydroxy-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-19-yl]-3-hydroxy-4-methylpentan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C29H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRQNTPWYRBOEKO-CMYDOYGFSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.537 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.518 |
| Compound Name | 3-[(5S,7S,10S,14R,15R,16S,17S,19S,20R,22S)-7,17-dihydroxy-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-19-yl]-3-hydroxy-4-methylpentan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.297223800000001 |
| Inchi | InChI=1S/C29H42O6/c1-14(2)29(33,15(3)30)25-24-22(26(32)35-25)23-21(34-24)13-20-18-7-6-16-12-17(31)8-10-27(16,4)19(18)9-11-28(20,23)5/h13-14,16-17,21-26,31-33H,6-12H2,1-5H3/t16-,17-,21-,22-,23+,24+,25-,26-,27-,28-,29?/m0/s1 |
| Smiles | CC(C)C([C@@H]1[C@H]2[C@H]([C@H]3[C@@H](O2)C=C4[C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)[C@H](O1)O)(C(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients