CID 10581523
PubChem CID: 10581523
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID601102205, 234771-06-3, (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25S)-2-hydroxyspirostan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[6-deoxy-I+/--L-mannopyranosyl-(1a4)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H74O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 |
| Inchi Key | PTMUTMGEBGQTEJ-IZWCFNPMSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | tuberoside d |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | CID 10581523 |
| Exact Mass | 886.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 887.1 |
| 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/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3/t18-,19-,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C)OC1 |
| 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 Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788185042145