(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101210566
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 285.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)CO)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C))))))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))C |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H78O19 |
| Scaffold Graph Node Bond Level | C1=C2CC(C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | DKXQXUQDJGQHHJ-DUVPSXHYSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | volubiloside b [drevogenin d-3-o-beta-d-glucopyranosyl(1->, 4)-6-deoxy-3-o-methyl-beta-d-allopyranosyl(1->, 4)-beta-d-cymaropyranosyl(1->, 4)-beta-d-digitoxopyranoside |
| Functional Groups | CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 946.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 947.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H78O19/c1-19(49)25-12-14-47(57)26-10-9-24-15-23(11-13-45(24,5)32(26)34(52)42(56)46(25,47)6)28-16-27(50)38(20(2)60-28)64-31-17-29(58-7)39(21(3)61-31)65-44-37(55)41(59-8)40(22(4)62-44)66-43-36(54)35(53)33(51)30(18-48)63-43/h9,19-23,25-44,48-57H,10-18H2,1-8H3/t19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42?,43+,44+,45+,46+,47+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5(C([C@H]4O)O)C)[C@@H](C)O)O)C)O)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006