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-naphthalen-1-ylacetamide

C42H66IN3O10 — CID 89194884

About 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-naphthalen-1-ylacetamide

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-naphthalen-1-ylacetamide (PubChem CID 89194884) has the molecular formula C42H66IN3O10 and a molecular weight of 899.90 g/mol. Its IUPAC name is 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-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 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-naphthalen-1-ylacetamide
• PubChem CID: 89194884
• Molecular Formula: C42H66IN3O10
• Molecular Weight: 899.90 g/mol
• Exact Mass: 899.38
• IUPAC Name: 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-naphthalen-1-ylacetamide
• SMILES: C[C@H]1CN(CCCNC(=O)Cc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=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)C1
• InChI: InChI=1S/C42H66IN3O10/c1-24-22-41(6,52)37(55-39-35(49)32(45(8)9)20-25(2)54-39)26(3)34(48)27(4)38(51)56-40(43)42(7,53)36(50)28(5)46(23-24)19-13-18-44-33(47)21-30-16-12-15-29-14-10-11-17-31(29)30/h10-12,14-17,24-28,32,34-37,39-40,48-50,52-53H,13,18-23H2,1-9H3,(H,44,47)/t24-,25-,26+,27-,28-,32+,34+,35-,36-,37-,39+,40+,41-,42+/m1/s1
• InChIKey: UZBAWSLXMPFOOV-ANRUNFOXSA-N
• XLogP: 3.23
• TPSA: 181.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.90
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 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-naphthalen-1-ylacetamide?

The IUPAC name of 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-naphthalen-1-ylacetamide (CID 89194884) is 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-naphthalen-1-ylacetamide.

What is the SMILES notation for 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-naphthalen-1-ylacetamide?

The canonical SMILES for 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-naphthalen-1-ylacetamide is C[C@H]1CN(CCCNC(=O)Cc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=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)C1.

What is the InChIKey of 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-naphthalen-1-ylacetamide?

The InChIKey is UZBAWSLXMPFOOV-ANRUNFOXSA-N. The full InChI is InChI=1S/C42H66IN3O10/c1-24-22-41(6,52)37(55-39-35(49)32(45(8)9)20-25(2)54-39)26(3)34(48)27(4)38(51)56-40(43)42(7,53)36(50)28(5)46(23-24)19-13-18-44-33(47)21-30-16-12-15-29-14-10-11-17-31(29)30/h10-12,14-17,24-28,32,34-37,39-40,48-50,52-53H,13,18-23H2,1-9H3,(H,44,47)/t24-,25-,26+,27-,28-,32+,34+,35-,36-,37-,39+,40+,41-,42+/m1/s1.

What are the key properties of 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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide has a molecular weight of 899.90 g/mol, XLogP of 3.23, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 89194884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).