(6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane

C40H75N3O8 — CID 170608337

About (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane

(6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane (PubChem CID 170608337) has the molecular formula C40H75N3O8 and a molecular weight of 726.05 g/mol. Its IUPAC name is (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane.

Molecular Properties

• Compound Name: (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane
• PubChem CID: 170608337
• Molecular Formula: C40H75N3O8
• Molecular Weight: 726.05 g/mol
• Exact Mass: 725.56
• IUPAC Name: (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane
• SMILES: CC.CO[C@]1(C)C[C@@H](C)CN(C)C(C2CCN(C(C)C3COC(C)(C)O3)CC2)COC(=O)C(C)(C)C(=O)C[C@H]1CC1OC(C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C38H69N3O8.C2H6/c1-24-20-38(8,45-12)28(18-31-34(43)29(39(9)10)17-25(2)48-31)19-33(42)36(4,5)35(44)46-22-30(40(11)21-24)27-13-15-41(16-14-27)26(3)32-23-47-37(6,7)49-32;1-2/h24-32,34,43H,13-23H2,1-12H3;1-2H3/t24-,25?,26?,28-,29+,30?,31?,32?,34-,38-;/m1./s1
• InChIKey: IGKGDGKMWPBUGO-HXLSYTKHSA-N
• XLogP: 5.01
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.05
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane?

The IUPAC name of (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane (CID 170608337) is (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane.

What is the SMILES notation for (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane?

The canonical SMILES for (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane is CC.CO[C@]1(C)C[C@@H](C)CN(C)C(C2CCN(C(C)C3COC(C)(C)O3)CC2)COC(=O)C(C)(C)C(=O)C[C@H]1CC1OC(C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane?

The InChIKey is IGKGDGKMWPBUGO-HXLSYTKHSA-N. The full InChI is InChI=1S/C38H69N3O8.C2H6/c1-24-20-38(8,45-12)28(18-31-34(43)29(39(9)10)17-25(2)48-31)19-33(42)36(4,5)35(44)46-22-30(40(11)21-24)27-13-15-41(16-14-27)26(3)32-23-47-37(6,7)49-32;1-2/h24-32,34,43H,13-23H2,1-12H3;1-2H3/t24-,25?,26?,28-,29+,30?,31?,32?,34-,38-;/m1./s1.

What are the key properties of (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane?

(6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane has a molecular weight of 726.05 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,9R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-3-[1-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]piperidin-4-yl]-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione;ethane is sourced from PubChem (CID 170608337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).