11,12-Bis(acetyloxy)-5,6,7-trihydroxy-1,5,5a,11a,13a-pentamethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[2'',3'':6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-13-yl acetate
PubChem CID: 494569
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| Compound Synonyms | NSC627262, IEA88569, (diacetoxy-trihydroxy-pentamethyl-dioxo-[?]yl) acetate, 11,12-Bis(acetyloxy)-5,6,7-trihydroxy-1,5,5a,11a,13a-pentamethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[2'',3'':6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-13-yl acetate |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10,14-diacetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C34H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFQOXBQSZPYHSA-UHFFFAOYSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -3.381 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.078 |
| Compound Name | 11,12-Bis(acetyloxy)-5,6,7-trihydroxy-1,5,5a,11a,13a-pentamethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-oxireno[2'',3'':6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-13-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 660.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.220820600000002 |
| Inchi | InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients