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

C22H35NO7 — CID 162894124

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

(1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol (PubChem CID 162894124) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol.

Molecular Properties

• Compound Name: (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol
• PubChem CID: 162894124
• Molecular Formula: C22H35NO7
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.24
• IUPAC Name: (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol
• SMILES: CCN1C[C@]2(O)[C@H](O)C[C@H](O)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@H]4[C@]1(O)[C@H]2OC
• InChI: InChI=1S/C22H35NO7/c1-4-23-9-19(26)13-6-11-17(23)21(13,16(25)7-15(19)24)14-5-10-12(29-2)8-20(11,27)22(14,28)18(10)30-3/h10-18,24-28H,4-9H2,1-3H3/t10-,11+,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22+/m1/s1
• InChIKey: ZXJSAXUDNWYOEW-BCXYLZRBSA-N
• XLogP: -1.28
• TPSA: 122.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol?

The IUPAC name of (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol (CID 162894124) is (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol.

What is the SMILES notation for (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol?

The canonical SMILES for (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol is CCN1C[C@]2(O)[C@H](O)C[C@H](O)[C@]34[C@@H]1[C@H](C[C@H]23)[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,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol?

The InChIKey is ZXJSAXUDNWYOEW-BCXYLZRBSA-N. The full InChI is InChI=1S/C22H35NO7/c1-4-23-9-19(26)13-6-11-17(23)21(13,16(25)7-15(19)24)14-5-10-12(29-2)8-20(11,27)22(14,28)18(10)30-3/h10-18,24-28H,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,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol?

(1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol has a molecular weight of 425.52 g/mol, XLogP of -1.28, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S,5R,6R,8S,9S,10S,13S,14R,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-3,8,13,14,16-pentol is sourced from PubChem (CID 162894124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).