benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate

C42H65BrN4O11 — CID 167553458

About benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate

benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate (PubChem CID 167553458) has the molecular formula C42H65BrN4O11 and a molecular weight of 881.90 g/mol. Its IUPAC name is benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate
• PubChem CID: 167553458
• Molecular Formula: C42H65BrN4O11
• Molecular Weight: 881.90 g/mol
• Exact Mass: 880.38
• IUPAC Name: benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC(=O)CBr)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OCc2ccccc2)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C42H65BrN4O11/c1-12-32-42(8)35(45-39(51)58-42)28(6)47(40(52)54-23-29-16-14-13-15-17-29)22-24(2)19-41(7,53-11)36(26(4)34(49)27(5)37(50)56-32)57-38-25(3)31(46(9)10)18-30(55-38)21-44-33(48)20-43/h13-17,24-28,30-32,35-36,38H,12,18-23H2,1-11H3,(H,44,48)(H,45,51)/t24-,25?,26+,27?,28-,30?,31?,32-,35-,36-,38+,41-,42-/m1/s1
• InChIKey: TVBFCHAWSAWLIH-KXUMAOMPSA-N
• XLogP: 5.07
• TPSA: 171.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

The IUPAC name of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate (CID 167553458) is benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate.

What is the SMILES notation for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

The canonical SMILES for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC(=O)CBr)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OCc2ccccc2)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

The InChIKey is TVBFCHAWSAWLIH-KXUMAOMPSA-N. The full InChI is InChI=1S/C42H65BrN4O11/c1-12-32-42(8)35(45-39(51)58-42)28(6)47(40(52)54-23-29-16-14-13-15-17-29)22-24(2)19-41(7,53-11)36(26(4)34(49)27(5)37(50)56-32)57-38-25(3)31(46(9)10)18-30(55-38)21-44-33(48)20-43/h13-17,24-28,30-32,35-36,38H,12,18-23H2,1-11H3,(H,44,48)(H,45,51)/t24-,25?,26+,27?,28-,30?,31?,32-,35-,36-,38+,41-,42-/m1/s1.

What are the key properties of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate has a molecular weight of 881.90 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[(2-bromoacetyl)amino]methyl]-4-(dimethylamino)-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate is sourced from PubChem (CID 167553458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).