[(E,6R)-6-[(2S,9R,10R,13R,14S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
PubChem CID: 25245712
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(E,6R)-6-[(2S,9R,10R,13R,14S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C32H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHTCCHVMPGDDSL-DIXZUHKISA-N |
| Fcsp3 | 0.75 |
| Logs | -4.079 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.077 |
| Compound Name | [(E,6R)-6-[(2S,9R,10R,13R,14S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.182308200000003 |
| Inchi | InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Myriocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients