(6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C33H61N3O6 — CID 167097976

IUPAC(6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCCN1CCCC(C2COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](N(C)C)C[C@@H](C)O3)[C@](C)(OC)C[C@@H](C)CN2C)C1
InChIInChI=1S/C33H61N3O6/c1-12-36-15-13-14-25(20-36)27-21-40-31(38)32(5,6)29(37)24(4)30(33(7,39-11)18-22(2)19-35(27)10)42-28-17-26(34(8)9)16-23(3)41-28/h22-28,30H,12-21H2,1-11H3/t22-,23-,24+,25?,26+,27?,28+,30-,33-/m1/s1
InChIKeyBAOCPWARUOEBOT-KVFZBZFSSA-N
MW595.87 g/mol
LogP4.08
Rot. Bonds6

About (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167097976) has the molecular formula C33H61N3O6 and a molecular weight of 595.87 g/mol. Its IUPAC name is (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID167097976
Molecular FormulaC33H61N3O6
Molecular Weight595.87 g/mol
Exact Mass595.46
IUPAC Name(6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCCN1CCCC(C2COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](N(C)C)C[C@@H](C)O3)[C@](C)(OC)C[C@@H](C)CN2C)C1
InChIInChI=1S/C33H61N3O6/c1-12-36-15-13-14-25(20-36)27-21-40-31(38)32(5,6)29(37)24(4)30(33(7,39-11)18-22(2)19-35(27)10)42-28-17-26(34(8)9)16-23(3)41-28/h22-28,30H,12-21H2,1-11H3/t22-,23-,24+,25?,26+,27?,28+,30-,33-/m1/s1
InChIKeyBAOCPWARUOEBOT-KVFZBZFSSA-N
XLogP4.08
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 167097976) is (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CCN1CCCC(C2COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](N(C)C)C[C@@H](C)O3)[C@](C)(OC)C[C@@H](C)CN2C)C1.
What is the InChIKey of (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is BAOCPWARUOEBOT-KVFZBZFSSA-N. The full InChI is InChI=1S/C33H61N3O6/c1-12-36-15-13-14-25(20-36)27-21-40-31(38)32(5,6)29(37)24(4)30(33(7,39-11)18-22(2)19-35(27)10)42-28-17-26(34(8)9)16-23(3)41-28/h22-28,30H,12-21H2,1-11H3/t22-,23-,24+,25?,26+,27?,28+,30-,33-/m1/s1.
What are the key properties of (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
(6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 595.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-(1-ethylpiperidin-3-yl)-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167097976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).