(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C41H67ClN4O9 — CID 25018603

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25018603) has the molecular formula C41H67ClN4O9 and a molecular weight of 795.46 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 25018603
• Molecular Formula: C41H67ClN4O9
• Molecular Weight: 795.46 g/mol
• Exact Mass: 794.46
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: 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]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3cc(Cl)ccc23)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C41H67ClN4O9/c1-11-33-41(8,52)36(49)27(6)46(18-12-16-43-30-15-17-44-31-20-28(42)13-14-29(30)31)22-23(2)21-40(7,51)37(25(4)34(47)26(5)38(50)54-33)55-39-35(48)32(45(9)10)19-24(3)53-39/h13-15,17,20,23-27,32-37,39,47-49,51-52H,11-12,16,18-19,21-22H2,1-10H3,(H,43,44)/t23-,24-,25+,26-,27-,32+,33-,34+,35-,36-,37-,39+,40-,41-/m1/s1
• InChIKey: ZMOWAXQANGRIHT-GAFQBZMISA-N
• XLogP: 4.05
• TPSA: 177.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.46
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 25018603) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-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]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3cc(Cl)ccc23)[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)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is ZMOWAXQANGRIHT-GAFQBZMISA-N. The full InChI is InChI=1S/C41H67ClN4O9/c1-11-33-41(8,52)36(49)27(6)46(18-12-16-43-30-15-17-44-31-20-28(42)13-14-29(30)31)22-23(2)21-40(7,51)37(25(4)34(47)26(5)38(50)54-33)55-39-35(48)32(45(9)10)19-24(3)53-39/h13-15,17,20,23-27,32-37,39,47-49,51-52H,11-12,16,18-19,21-22H2,1-10H3,(H,43,44)/t23-,24-,25+,26-,27-,32+,33-,34+,35-,36-,37-,39+,40-,41-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 795.46 g/mol, XLogP of 4.05, 9 rotatable bonds, 6 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)-6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25018603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).