2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone

C35H66N4O6 — CID 175976716

IUPAC2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CN(CC(=O)N3CCCC3)C2)COCC(C)(C)C[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C35H66N4O6/c1-24-16-35(6,42-10)32(45-33-31(41)28(36(7)8)15-26(3)44-33)25(2)17-34(4,5)23-43-22-29(37(9)18-24)27-19-38(20-27)21-30(40)39-13-11-12-14-39/h24-29,31-33,41H,11-23H2,1-10H3/t24-,25-,26-,28+,29+,31-,32-,33+,35-/m1/s1
InChIKeySLWPPMUIVISTFF-UTGOUXJDSA-N
MW638.94 g/mol
LogP3.17
Rot. Bonds7

About 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 175976716) has the molecular formula C35H66N4O6 and a molecular weight of 638.94 g/mol. Its IUPAC name is 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID175976716
Molecular FormulaC35H66N4O6
Molecular Weight638.94 g/mol
Exact Mass638.50
IUPAC Name2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CN(CC(=O)N3CCCC3)C2)COCC(C)(C)C[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C35H66N4O6/c1-24-16-35(6,42-10)32(45-33-31(41)28(36(7)8)15-26(3)44-33)25(2)17-34(4,5)23-43-22-29(37(9)18-24)27-19-38(20-27)21-30(40)39-13-11-12-14-39/h24-29,31-33,41H,11-23H2,1-10H3/t24-,25-,26-,28+,29+,31-,32-,33+,35-/m1/s1
InChIKeySLWPPMUIVISTFF-UTGOUXJDSA-N
XLogP3.17
TPSA87.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 175976716) is 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CN(CC(=O)N3CCCC3)C2)COCC(C)(C)C[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SLWPPMUIVISTFF-UTGOUXJDSA-N. The full InChI is InChI=1S/C35H66N4O6/c1-24-16-35(6,42-10)32(45-33-31(41)28(36(7)8)15-26(3)44-33)25(2)17-34(4,5)23-43-22-29(37(9)18-24)27-19-38(20-27)21-30(40)39-13-11-12-14-39/h24-29,31-33,41H,11-23H2,1-10H3/t24-,25-,26-,28+,29+,31-,32-,33+,35-/m1/s1.
What are the key properties of 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 638.94 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridec-3-yl]azetidin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 175976716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).