CID 101249030
PubChem CID: 101249030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C21H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXNJRPBFAVZWNL-XQDLBNFMSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.367 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.414 |
| Compound Name | CID 101249030 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7377760000000007 |
| Inchi | InChI=1S/C21H32O7/c1-18(2)5-4-13(23)19-9-28-21(26,17(25)15(18)19)20-7-10(6-12(22)14(19)20)11(8-27-3)16(20)24/h10-15,17,22-23,25-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14+,15-,17+,19+,20+,21-/m1/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients