benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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

C44H71N5O11 — CID 167553459

About benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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 167553459) has the molecular formula C44H71N5O11 and a molecular weight of 846.08 g/mol. Its IUPAC name is benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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: 167553459
• Molecular Formula: C44H71N5O11
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.52
• IUPAC Name: benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)CN(C)C)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/C44H71N5O11/c1-14-34-44(8)37(46-41(53)60-44)30(6)49(42(54)56-25-31-18-16-15-17-19-31)23-26(2)21-43(7,55-13)38(28(4)36(51)29(5)39(52)58-34)59-40-27(3)33(48(11)12)20-32(57-40)22-45-35(50)24-47(9)10/h15-19,26-30,32-34,37-38,40H,14,20-25H2,1-13H3,(H,45,50)(H,46,53)/t26-,27?,28+,29?,30-,32?,33?,34-,37-,38-,40+,43-,44-/m1/s1
• InChIKey: AJVCOROFCQYRJN-HKUQBQTESA-N
• XLogP: 4.23
• TPSA: 174.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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 167553459) is benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)CN(C)C)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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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 AJVCOROFCQYRJN-HKUQBQTESA-N. The full InChI is InChI=1S/C44H71N5O11/c1-14-34-44(8)37(46-41(53)60-44)30(6)49(42(54)56-25-31-18-16-15-17-19-31)23-26(2)21-43(7,55-13)38(28(4)36(51)29(5)39(52)58-34)59-40-27(3)33(48(11)12)20-32(57-40)22-45-35(50)24-47(9)10/h15-19,26-30,32-34,37-38,40H,14,20-25H2,1-13H3,(H,45,50)(H,46,53)/t26-,27?,28+,29?,30-,32?,33?,34-,37-,38-,40+,43-,44-/m1/s1.

What are the key properties of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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 846.08 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-[[[2-(dimethylamino)acetyl]amino]methyl]-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 167553459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).