(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol

C22H35NO8 — CID 162828448

IUPAC(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol
SMILESCCN1C[C@]2(O)[C@H](O)C[C@H](O)[C@@]34[C@@H]2C[C@@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@H]4[C@]1(O)[C@H]2OC
InChIInChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyYLPLJXCDPFFWJQ-YAADGGAQSA-N
MW441.52 g/mol
LogP-2.17
Rot. Bonds3

About (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol

(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol (PubChem CID 162828448) has the molecular formula C22H35NO8 and a molecular weight of 441.52 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol.

Molecular Properties

Compound Name(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol
PubChem CID162828448
Molecular FormulaC22H35NO8
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC Name(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol
SMILESCCN1C[C@]2(O)[C@H](O)C[C@H](O)[C@@]34[C@@H]2C[C@@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@H]4[C@]1(O)[C@H]2OC
InChIInChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyYLPLJXCDPFFWJQ-YAADGGAQSA-N
XLogP-2.17
TPSA143.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 5-2.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol?
The IUPAC name of (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol (CID 162828448) is (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol.
What is the SMILES notation for (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol?
The canonical SMILES for (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol is CCN1C[C@]2(O)[C@H](O)C[C@H](O)[C@@]34[C@@H]2C[C@@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@H]4[C@]1(O)[C@H]2OC.
What is the InChIKey of (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol?
The InChIKey is YLPLJXCDPFFWJQ-YAADGGAQSA-N. The full InChI is InChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol?
(1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol has a molecular weight of 441.52 g/mol, XLogP of -2.17, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,6R,8S,9R,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,9,13,14,16-hexol is sourced from PubChem (CID 162828448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).