(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C44H74N4O9 — CID 25177132

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCN(C)Cc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H74N4O9/c1-13-36-44(8,53)39(50)31(6)48(12)25-27(2)23-43(7,52)40(29(4)37(49)30(5)41(51)56-36)57-42-38(35(46(9)10)21-28(3)55-42)54-20-16-19-47(11)26-32-22-33-17-14-15-18-34(33)45-24-32/h14-15,17-18,22,24,27-31,35-40,42,49-50,52-53H,13,16,19-21,23,25-26H2,1-12H3/t27-,28-,29+,30-,31-,35+,36-,37+,38-,39-,40-,42+,43-,44-/m1/s1
InChIKeyYICUDXHHCYWJKG-ZRTQRZGCSA-N
MW803.09 g/mol
LogP4.07
Rot. Bonds11

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25177132) has the molecular formula C44H74N4O9 and a molecular weight of 803.09 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID25177132
Molecular FormulaC44H74N4O9
Molecular Weight803.09 g/mol
Exact Mass802.55
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCN(C)Cc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H74N4O9/c1-13-36-44(8,53)39(50)31(6)48(12)25-27(2)23-43(7,52)40(29(4)37(49)30(5)41(51)56-36)57-42-38(35(46(9)10)21-28(3)55-42)54-20-16-19-47(11)26-32-22-33-17-14-15-18-34(33)45-24-32/h14-15,17-18,22,24,27-31,35-40,42,49-50,52-53H,13,16,19-21,23,25-26H2,1-12H3/t27-,28-,29+,30-,31-,35+,36-,37+,38-,39-,40-,42+,43-,44-/m1/s1
InChIKeyYICUDXHHCYWJKG-ZRTQRZGCSA-N
XLogP4.07
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.09
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one 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 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 25177132) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCN(C)Cc2cnc3ccccc3c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is YICUDXHHCYWJKG-ZRTQRZGCSA-N. The full InChI is InChI=1S/C44H74N4O9/c1-13-36-44(8,53)39(50)31(6)48(12)25-27(2)23-43(7,52)40(29(4)37(49)30(5)41(51)56-36)57-42-38(35(46(9)10)21-28(3)55-42)54-20-16-19-47(11)26-32-22-33-17-14-15-18-34(33)45-24-32/h14-15,17-18,22,24,27-31,35-40,42,49-50,52-53H,13,16,19-21,23,25-26H2,1-12H3/t27-,28-,29+,30-,31-,35+,36-,37+,38-,39-,40-,42+,43-,44-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 803.09 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25177132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).