(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101609654
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 493.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCC(CC4CCCC(CC5CCCCC5CC5CCC(CC6CCC7C(CCC8C7CCC7C9CC%10(CCCCC%10)CC9CC78)C6)CC5)C4)C3)CC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))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)CC[C@H]CO6))C))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O)))))))O |
| Heavy Atom Count | 95.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCOC(OC4CCOC(OC5CCCOC5OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)C4)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 42.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C63H104O32 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCOC(OC4CCOC(OC5CCCOC5OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)C4)C3)OC2)OC1 |
| Inchi Key | YWWXWHIMTHGKQY-VWKDHHNQSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | yuccaloiside c |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 1372.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1372.65 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1373.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C63H104O32/c1-22-8-13-63(82-21-22)23(2)36-30(95-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)84-56-46(78)43(75)51(35(20-68)88-56)91-60-54(42(74)38(70)31(16-64)87-60)94-59-49(81)53(40(72)33(18-66)86-59)93-58-48(80)52(39(71)32(17-65)85-58)92-57-47(79)44(76)50(34(19-67)89-57)90-55-45(77)41(73)37(69)24(3)83-55/h22-60,64-81H,6-21H2,1-5H3/t22-,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+,56-,57+,58+,59+,60+,61+,62+,63-/m1/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(CC[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)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)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 Yucca Aloifolia (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145