3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide

C56H99N13O24 — CID 174343782

About 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide

3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide (PubChem CID 174343782) has the molecular formula C56H99N13O24 and a molecular weight of 1338.47 g/mol. Its IUPAC name is 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide
• PubChem CID: 174343782
• Molecular Formula: C56H99N13O24
• Molecular Weight: 1338.47 g/mol
• Exact Mass: 1337.69
• IUPAC Name: 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)CC[C@H]1NC(=O)[C@@H](CCCCNCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CNC(=O)[C@@H](CCCCNCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](C)[C@H]2NC(C)=O)NC(=O)CNC(=O)[C@@H](CCCCNCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC1=O
• InChI: InChI=1S/C56H99N13O24/c1-28-42(63-29(2)73)54(91-36(22-70)45(28)79)88-25-58-17-9-6-12-32-50(84)61-21-41(78)67-34(14-8-11-19-60-27-90-56-44(65-31(4)75)49(83)47(81)38(24-72)93-56)52(86)69-35(15-16-39(76)57-5)53(87)68-33(51(85)62-20-40(77)66-32)13-7-10-18-59-26-89-55-43(64-30(3)74)48(82)46(80)37(23-71)92-55/h28,32-38,42-49,54-56,58-60,70-72,79-83H,6-27H2,1-5H3,(H,57,76)(H,61,84)(H,62,85)(H,63,73)(H,64,74)(H,65,75)(H,66,77)(H,67,78)(H,68,87)(H,69,86)/t28-,32-,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-,46+,47+,48-,49-,54-,55-,56-/m1/s1
• InChIKey: VXEKQXMXEMHVEZ-MDZAUKHGSA-N
• XLogP: -9.99
• TPSA: 544.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.47
LogP ≤ 5	-9.99
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide?

The IUPAC name of 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide (CID 174343782) is 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide?

The canonical SMILES for 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide is CNC(=O)CC[C@H]1NC(=O)[C@@H](CCCCNCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)CNC(=O)[C@@H](CCCCNCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](C)[C@H]2NC(C)=O)NC(=O)CNC(=O)[C@@H](CCCCNCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)NC1=O.

What is the InChIKey of 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide?

The InChIKey is VXEKQXMXEMHVEZ-MDZAUKHGSA-N. The full InChI is InChI=1S/C56H99N13O24/c1-28-42(63-29(2)73)54(91-36(22-70)45(28)79)88-25-58-17-9-6-12-32-50(84)61-21-41(78)67-34(14-8-11-19-60-27-90-56-44(65-31(4)75)49(83)47(81)38(24-72)93-56)52(86)69-35(15-16-39(76)57-5)53(87)68-33(51(85)62-20-40(77)66-32)13-7-10-18-59-26-89-55-43(64-30(3)74)48(82)46(80)37(23-71)92-55/h28,32-38,42-49,54-56,58-60,70-72,79-83H,6-27H2,1-5H3,(H,57,76)(H,61,84)(H,62,85)(H,63,73)(H,64,74)(H,65,75)(H,66,77)(H,67,78)(H,68,87)(H,69,86)/t28-,32-,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-,46+,47+,48-,49-,54-,55-,56-/m1/s1.

What are the key properties of 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide?

3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide has a molecular weight of 1338.47 g/mol, XLogP of -9.99, 33 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5R,11R,17R)-5,17-bis[4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]butyl]-11-[4-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethylamino]butyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-N-methylpropanamide is sourced from PubChem (CID 174343782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).