N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide

C42H76N4O11 — CID 153311420

About N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide (PubChem CID 153311420) has the molecular formula C42H76N4O11 and a molecular weight of 813.09 g/mol. Its IUPAC name is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide
• PubChem CID: 153311420
• Molecular Formula: C42H76N4O11
• Molecular Weight: 813.09 g/mol
• Exact Mass: 812.55
• IUPAC Name: N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide
• SMILES: CCC(=O)NCCCO[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)[C@H](C)O3)[C@@H](C)C(=O)N3CCC[C@H]3CC(=O)N(C)C[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
• InChI: InChI=1S/C42H76N4O11/c1-13-32(47)43-17-15-19-53-36-31(44(9)10)20-26(3)54-40(36)57-38-27(4)35(56-34-23-42(8,52-12)37(49)29(6)55-34)28(5)39(50)46-18-14-16-30(46)21-33(48)45(11)24-25(2)22-41(38,7)51/h25-31,34-38,40,49,51H,13-24H2,1-12H3,(H,43,47)/t25-,26-,27+,28-,29+,30+,31+,34+,35+,36-,37?,38-,40+,41-,42-/m1/s1
• InChIKey: SMYRQFKGJBQKMV-JTDQYWNBSA-N
• XLogP: 2.93
• TPSA: 168.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.09
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide?

The IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide (CID 153311420) is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide.

What is the SMILES notation for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide?

The canonical SMILES for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide is CCC(=O)NCCCO[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)[C@H](C)O3)[C@@H](C)C(=O)N3CCC[C@H]3CC(=O)N(C)C[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.

What is the InChIKey of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide?

The InChIKey is SMYRQFKGJBQKMV-JTDQYWNBSA-N. The full InChI is InChI=1S/C42H76N4O11/c1-13-32(47)43-17-15-19-53-36-31(44(9)10)20-26(3)54-40(36)57-38-27(4)35(56-34-23-42(8,52-12)37(49)29(6)55-34)28(5)39(50)46-18-14-16-30(46)21-33(48)45(11)24-25(2)22-41(38,7)51/h25-31,34-38,40,49,51H,13-24H2,1-12H3,(H,43,47)/t25-,26-,27+,28-,29+,30+,31+,34+,35+,36-,37?,38-,40+,41-,42-/m1/s1.

What are the key properties of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide?

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide has a molecular weight of 813.09 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]propanamide is sourced from PubChem (CID 153311420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).