(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol
PubChem CID: 102058640
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCC1CCC2C1CCC1C3CCCCC3CCC21)CCC1CCCC1 |
| Np Classifier Class | Cholestane steroids, Ergostane steroids |
| Deep Smiles | CO[C@@H][C@@H]O[C@H][C@@H][C@H]5O))O))OCCCC)C))CC[C@H][C@H]C[C@H][C@@H][C@]5C)CC[C@H][C@@]6O)[C@H]O)[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O)))))))))O))))C))))O)))))))CO |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCOC1CCCO1)CCC1CCC2C1CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O12 |
| Scaffold Graph Node Bond Level | C(CCOC1CCCO1)CCC1CCC2C1CCC1C3CCCCC3CCC21 |
| Inchi Key | XRSFADLIOJRIOB-UGMDJPENSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | indicoside a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol |
| Exact Mass | 674.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.424 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 674.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H62O12/c1-17(2)34(43,16-46-31-27(41)26(40)28(47-31)23(15-36)45-6)12-7-18(3)20-14-22(38)29-33(20,5)11-9-24-32(4)10-8-19(37)13-21(32)25(39)30(42)35(24,29)44/h17-31,36-44H,7-16H2,1-6H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34?,35+/m1/s1 |
| Smiles | C[C@H](CCC(CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)OC)O)O)(C(C)C)O)[C@H]2C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3([C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)O)C)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 Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145