3-O-[(3R,5R,10S,13R,14R,17R)-17-[(2R,5R,6R)-7-methoxy-5,6-dimethyl-4,7-dioxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate
PubChem CID: 163006918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-O-[(3R,5R,10S,13R,14R,17R)-17-[(2R,5R,6R)-7-methoxy-5,6-dimethyl-4,7-dioxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C36H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSXVALCSTTYOHS-DZQDVHHASA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.616 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.055 |
| Compound Name | 3-O-[(3R,5R,10S,13R,14R,17R)-17-[(2R,5R,6R)-7-methoxy-5,6-dimethyl-4,7-dioxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.535989400000002 |
| Inchi | InChI=1S/C36H56O7/c1-21(19-27(37)22(2)23(3)32(40)42-10)24-13-17-36(8)26-11-12-28-33(4,5)29(43-31(39)20-30(38)41-9)15-16-34(28,6)25(26)14-18-35(24,36)7/h21-24,28-29H,11-20H2,1-10H3/t21-,22-,23-,24-,28+,29-,34-,35-,36+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@H](C)[C@@H](C)C(=O)OC)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)OC)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients