[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID: 5315749
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C27H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEZLCMUCJHAPTI-PPJTUFDDSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 476.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6430820000000015 |
| Inchi | InChI=1S/C27H40O7/c1-15(2)16(3)12-23(30)34-22-14-21-20-7-6-19(29)13-18(20)8-9-26(21,32)27(33)11-10-25(31,17(4)28)24(22,27)5/h8,12,15,19-22,29,31-33H,6-7,9-11,13-14H2,1-5H3/b16-12+/t19-,20?,21?,22+,24+,25+,26-,27+/m0/s1 |
| Smiles | CC(C)/C(=C/C(=O)O[C@@H]1CC2C3CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@@](CC4)(C(=O)C)O)C)O)O)O)/C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients