[(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate

C36H57Cl2N3O9 — CID 11765568

About [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate

[(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate (PubChem CID 11765568) has the molecular formula C36H57Cl2N3O9 and a molecular weight of 746.77 g/mol. Its IUPAC name is [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate
• PubChem CID: 11765568
• Molecular Formula: C36H57Cl2N3O9
• Molecular Weight: 746.77 g/mol
• Exact Mass: 745.35
• IUPAC Name: [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cc(Cl)cc(Cl)c2)[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)[C@H]2OC1(C)[C@@H](N)[C@H]2C
• InChI: InChI=1S/C36H57Cl2N3O9/c1-11-26-36(8)30(39)19(4)28(50-36)17(2)16-35(7,45)31(49-33-27(42)25(41(9)10)12-18(3)46-33)20(5)29(21(6)32(43)47-26)48-34(44)40-24-14-22(37)13-23(38)15-24/h13-15,17-21,25-31,33,42,45H,11-12,16,39H2,1-10H3,(H,40,44)/t17-,18-,19+,20+,21-,25+,26-,27-,28-,29+,30+,31-,33+,35+,36?/m1/s1
• InChIKey: PGAAHHFTPJVWMV-LSARDTHASA-N
• XLogP: 5.23
• TPSA: 162.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate?

The IUPAC name of [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate (CID 11765568) is [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate.

What is the SMILES notation for [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate?

The canonical SMILES for [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cc(Cl)cc(Cl)c2)[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)[C@H]2OC1(C)[C@@H](N)[C@H]2C.

What is the InChIKey of [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate?

The InChIKey is PGAAHHFTPJVWMV-LSARDTHASA-N. The full InChI is InChI=1S/C36H57Cl2N3O9/c1-11-26-36(8)30(39)19(4)28(50-36)17(2)16-35(7,45)31(49-33-27(42)25(41(9)10)12-18(3)46-33)20(5)29(21(6)32(43)47-26)48-34(44)40-24-14-22(37)13-23(38)15-24/h13-15,17-21,25-31,33,42,45H,11-12,16,39H2,1-10H3,(H,40,44)/t17-,18-,19+,20+,21-,25+,26-,27-,28-,29+,30+,31-,33+,35+,36?/m1/s1.

What are the key properties of [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate?

[(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate has a molecular weight of 746.77 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate is sourced from PubChem (CID 11765568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).