(2R,3R,4S,6R)-6-[[(1S,2R,5S,7S,10S,11S,14R,17S,18S)-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine
PubChem CID: 12310550
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC35CCC6CC43CCC65)C2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6CC[C@@H]5[C@]O6)OC8))C))))))))))))))C))))))O[C@@H][C@H]6N))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,6R)-6-[[(1S,2R,5S,7S,10S,11S,14R,17S,18S)-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H45NO5 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1 |
| Inchi Key | WBFUKUDNJLPCFA-TVWMBKOPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | holantosine b |
| Esol Class | Moderately soluble |
| Functional Groups | CN, COC, CO[C@](C)(C)OC, C[C@H](OC)OC |
| Compound Name | (2R,3R,4S,6R)-6-[[(1S,2R,5S,7S,10S,11S,14R,17S,18S)-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine |
| Exact Mass | 475.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 475.33 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 475.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@]47CC[C@@H]5[C@](O7)(OC6)C)C)OC)N |
| 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 Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042084