(2R,3S,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-ol
PubChem CID: 102014181
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C)))))))))))O[C@@H][C@H]6O))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3S,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H56O9 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCZFGBTYSWHVDC-FCYRYTBPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.768 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.21 |
| Synonyms | heminine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC, C[C@H](OC)OC |
| Compound Name | (2R,3S,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.253540600000003 |
| Inchi | InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3/t18-,19+,20+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,34-/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C3)O)[C@H](C)O)C)C)C)OC)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all