[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID: 10606060
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCC(CC3CCC4C(CCC5C6CCC(CCC7CCCCC7CC(C)C7CCCCC7)C6CCC45)C3)CC2)C1)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6OC=O)cccccc6)))))))))O))O))))))C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 73.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2CCC(OC3CCC4C(CCC5C6CCC(COC7OCCCC7OC(O)C7CCCCC7)C6CCC45)C3)OC2)O1)C1CCCCC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H74O19 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(OC2CCC(OC3CCC4C(=CCC5C4CCC4C(COC6OCCCC6OC(=O)c6ccccc6)CCC45)C3)OC2)O1)c1ccccc1 |
| Inchi Key | LZBRRSILZPHTGY-VMJNRSHZSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | carumbelloside v |
| Functional Groups | CC=C(C)C, CO, COC, CO[C@@H](C)OC, cC(=O)OC |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Exact Mass | 1026.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1026.48 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1027.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H74O19/c1-27(67-51-46(41(59)38(56)36(25-55)70-51)72-48(63)30-14-10-7-11-15-30)33-20-23-54(64)35-17-16-31-24-32(18-21-52(31,3)34(35)19-22-53(33,54)4)69-50-43(61)45(65-5)44(28(2)68-50)73-49-42(60)40(58)39(57)37(71-49)26-66-47(62)29-12-8-6-9-13-29/h6-16,27-28,32-46,49-51,55-61,64H,17-26H2,1-5H3/t27-,28-,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45-,46-,49+,50+,51-,52+,53-,54+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC=C3C2)O)[C@@H](C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC(=O)C7=CC=CC=C7)C)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C9=CC=CC=C9)O)O)O |
| 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 Caralluma Umbellata (Plant) Rel Props:Reference:ISBN:9770972795006