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

C43H82N2O12 — CID 158881402

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

(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 158881402) has the molecular formula C43H82N2O12 and a molecular weight of 819.13 g/mol. Its IUPAC name is (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
• PubChem CID: 158881402
• Molecular Formula: C43H82N2O12
• Molecular Weight: 819.13 g/mol
• Exact Mass: 818.59
• IUPAC Name: (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one
• SMILES: CCCCCC[C@]1(O)[C@H](C)OC(O[C@@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)NC[C@@H](C)[C@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C43H82N2O12/c1-15-17-18-19-20-43(51)30(8)54-33(23-41(43,10)52-14)56-35-28(6)37(57-39-34(46)31(45(12)13)21-27(5)53-39)40(9,49)22-26(4)44-24-25(3)36(47)42(11,50)32(16-2)55-38(48)29(35)7/h25-37,39,44,46-47,49-51H,15-24H2,1-14H3/t25-,26-,27-,28-,29-,30+,31+,32+,33?,34-,35-,36+,37-,39+,40-,41-,42-,43+/m1/s1
• InChIKey: JDBISVLKJRQKNT-FKSFKHNZSA-N
• XLogP: 3.90
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.13
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 158881402) is (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one.

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

The canonical SMILES for (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one is CCCCCC[C@]1(O)[C@H](C)OC(O[C@@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)NC[C@@H](C)[C@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.

What is the InChIKey of (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one?

The InChIKey is JDBISVLKJRQKNT-FKSFKHNZSA-N. The full InChI is InChI=1S/C43H82N2O12/c1-15-17-18-19-20-43(51)30(8)54-33(23-41(43,10)52-14)56-35-28(6)37(57-39-34(46)31(45(12)13)21-27(5)53-39)40(9,49)22-26(4)44-24-25(3)36(47)42(11,50)32(16-2)55-38(48)29(35)7/h25-37,39,44,46-47,49-51H,15-24H2,1-14H3/t25-,26-,27-,28-,29-,30+,31+,32+,33?,34-,35-,36+,37-,39+,40-,41-,42-,43+/m1/s1.

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

(2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 819.13 g/mol, XLogP of 3.90, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,8R,10R,11R,12R,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(4R,5S,6S)-5-hexyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 158881402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).