(3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
PubChem CID: 23304983
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C36H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQQVUJRUVFZIJJ-BBKQWSBJSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -4.055 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.673 |
| Compound Name | (3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.381968400000003 |
| Inchi | InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3/t18-,19?,21?,22+,23?,24?,25-,26+,27+,28+,29+,30+,31-,34?,35?,36?/m0/s1 |
| Smiles | C[C@@H](C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients