(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101529204
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCCCC3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 81.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H90O26 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Inchi Key | OACSKEOLIDHUQF-FTUVSZNYSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | agaveside b |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 1166.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1166.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1167.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-51-46(80-50-43(69)40(66)37(63)31(15-56)74-50)45(39(65)32(16-57)75-51)78-52-47(79-49-42(68)36(62)29(60)20-71-49)44(38(64)33(17-58)76-52)77-48-41(67)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21?,22-,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C)C)O[C@]11CCC(CO1)C |
| 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 Agave Cantala (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145