(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol

C22H33NO6 — CID 162894353

IUPAC(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol
SMILESCCN1C[C@]2(O)CC[C@@H]3O[C@@H]4[C@@H]5[C@@H](OC)C[C@]6(O)[C@H]7C[C@H]2[C@]3([C@@H]71)[C@H]4[C@]6(O)[C@H]5OC
InChIInChI=1S/C22H33NO6/c1-4-23-9-19(24)6-5-13-21-12(19)7-10(17(21)23)20(25)8-11(27-2)14-15(29-13)16(21)22(20,26)18(14)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11-,12+,13-,14-,15+,16-,17+,18-,19+,20-,21+,22-/m0/s1
InChIKeyLRGRDKFVKMAPSZ-SWJAHKKNSA-N
MW407.51 g/mol
LogP-0.24
Rot. Bonds3

About (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol

(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol (PubChem CID 162894353) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol.

Molecular Properties

Compound Name(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol
PubChem CID162894353
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol
SMILESCCN1C[C@]2(O)CC[C@@H]3O[C@@H]4[C@@H]5[C@@H](OC)C[C@]6(O)[C@H]7C[C@H]2[C@]3([C@@H]71)[C@H]4[C@]6(O)[C@H]5OC
InChIInChI=1S/C22H33NO6/c1-4-23-9-19(24)6-5-13-21-12(19)7-10(17(21)23)20(25)8-11(27-2)14-15(29-13)16(21)22(20,26)18(14)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11-,12+,13-,14-,15+,16-,17+,18-,19+,20-,21+,22-/m0/s1
InChIKeyLRGRDKFVKMAPSZ-SWJAHKKNSA-N
XLogP-0.24
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol?
The IUPAC name of (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol (CID 162894353) is (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol.
What is the SMILES notation for (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol?
The canonical SMILES for (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol is CCN1C[C@]2(O)CC[C@@H]3O[C@@H]4[C@@H]5[C@@H](OC)C[C@]6(O)[C@H]7C[C@H]2[C@]3([C@@H]71)[C@H]4[C@]6(O)[C@H]5OC.
What is the InChIKey of (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol?
The InChIKey is LRGRDKFVKMAPSZ-SWJAHKKNSA-N. The full InChI is InChI=1S/C22H33NO6/c1-4-23-9-19(24)6-5-13-21-12(19)7-10(17(21)23)20(25)8-11(27-2)14-15(29-13)16(21)22(20,26)18(14)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11-,12+,13-,14-,15+,16-,17+,18-,19+,20-,21+,22-/m0/s1.
What are the key properties of (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol?
(1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol has a molecular weight of 407.51 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,7S,8S,9S,10S,11R,12R,14S,17S,20R)-19-ethyl-7,9-dimethoxy-13-oxa-19-azaheptacyclo[9.9.0.01,14.02,17.04,20.05,10.08,12]icosane-5,10,17-triol is sourced from PubChem (CID 162894353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).