(1R,6E,11R,12S,13R,14R,15S,25R,26S,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
PubChem CID: 24883795
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,6E,11R,12S,13R,14R,15S,25R,26S,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C32H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IINZASCKGHCXIA-AKUSDUSHSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,6E,11R,12S,13R,14R,15S,25R,26S,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 656.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.949776400000006 |
| Inchi | InChI=1S/C32H48O14/c1-7-31(5)13-9-11-17(3)27(39)42-16-20-22(34)24(36)26(38)30(44-20)46-32(6,8-2)14-10-12-18(4)28(40)41-15-19-21(33)23(35)25(37)29(43-19)45-31/h7-8,11-12,19-26,29-30,33-38H,1-2,9-10,13-16H2,3-6H3/b17-11+,18-12?/t19-,20-,21-,22-,23-,24-,25-,26-,29-,30+,31?,32?/m1/s1 |
| Smiles | CC1=CCCC(O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)COC(=O)/C(=C/CCC(O[C@@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)COC1=O)O)O)O)(C)C=C)/C)O)O)O)(C)C=C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients