(1R,2S,4R,7S,11R,14R,16S)-16-(dimethylamino)-8-propan-2-ylidene-14-prop-1-en-2-yl-3,6,15-trioxatetracyclo[9.3.1.14,7.02,4]hexadecane-5,9,12-trione
PubChem CID: 10500540
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4R,7S,11R,14R,16S)-16-(dimethylamino)-8-propan-2-ylidene-14-prop-1-en-2-yl-3,6,15-trioxatetracyclo[9.3.1.14,7.02,4]hexadecane-5,9,12-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMAHEPBXXRMKKD-KGXXUMQRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.626 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.27 |
| Compound Name | (1R,2S,4R,7S,11R,14R,16S)-16-(dimethylamino)-8-propan-2-ylidene-14-prop-1-en-2-yl-3,6,15-trioxatetracyclo[9.3.1.14,7.02,4]hexadecane-5,9,12-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0108776000000006 |
| Inchi | InChI=1S/C21H27NO6/c1-9(2)11-7-12(23)14-8-13(24)15(10(3)4)17-18(22(5)6)21(20(25)27-17)19(28-21)16(11)26-14/h11,14,16-19H,1,7-8H2,2-6H3/t11-,14-,16-,17+,18+,19+,21-/m1/s1 |
| Smiles | CC(=C1[C@H]2[C@@H]([C@@]3([C@@H](O3)[C@H]4[C@H](CC(=O)[C@H](O4)CC1=O)C(=C)C)C(=O)O2)N(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients