(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide

C44H70IN3O11 — CID 89194873

About (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide

(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide (PubChem CID 89194873) has the molecular formula C44H70IN3O11 and a molecular weight of 943.96 g/mol. Its IUPAC name is (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide
• PubChem CID: 89194873
• Molecular Formula: C44H70IN3O11
• Molecular Weight: 943.96 g/mol
• Exact Mass: 943.41
• IUPAC Name: (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide
• SMILES: COc1ccc2cc([C@@H](C)C(=O)NCCCN3C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@H]3C)ccc2c1
• InChI: InChI=1S/C44H70IN3O11/c1-24-22-43(7,54)38(58-41-36(50)34(47(9)10)19-25(2)57-41)27(4)35(49)28(5)40(53)59-42(45)44(8,55)37(51)29(6)48(23-24)18-12-17-46-39(52)26(3)30-13-14-32-21-33(56-11)16-15-31(32)20-30/h13-16,20-21,24-29,34-38,41-42,49-51,54-55H,12,17-19,22-23H2,1-11H3,(H,46,52)/t24-,25-,26-,27+,28-,29-,34+,35+,36-,37-,38-,41+,42+,43-,44+/m1/s1
• InChIKey: OZZOIDXOBPDVKM-QTFJQGCXSA-N
• XLogP: 3.80
• TPSA: 190.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.96
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide?

The IUPAC name of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide (CID 89194873) is (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide.

What is the SMILES notation for (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide?

The canonical SMILES for (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide is COc1ccc2cc([C@@H](C)C(=O)NCCCN3C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@H]3C)ccc2c1.

What is the InChIKey of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide?

The InChIKey is OZZOIDXOBPDVKM-QTFJQGCXSA-N. The full InChI is InChI=1S/C44H70IN3O11/c1-24-22-43(7,54)38(58-41-36(50)34(47(9)10)19-25(2)57-41)27(4)35(49)28(5)40(53)59-42(45)44(8,55)37(51)29(6)48(23-24)18-12-17-46-39(52)26(3)30-13-14-32-21-33(56-11)16-15-31(32)20-30/h13-16,20-21,24-29,34-38,41-42,49-51,54-55H,12,17-19,22-23H2,1-11H3,(H,46,52)/t24-,25-,26-,27+,28-,29-,34+,35+,36-,37-,38-,41+,42+,43-,44+/m1/s1.

What are the key properties of (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide?

(2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide has a molecular weight of 943.96 g/mol, XLogP of 3.80, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-(6-methoxynaphthalen-2-yl)propanamide is sourced from PubChem (CID 89194873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).