[(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate

C61H73N5O11 — CID 164620975

About [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate

[(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate (PubChem CID 164620975) has the molecular formula C61H73N5O11 and a molecular weight of 1052.28 g/mol. Its IUPAC name is [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate
• PubChem CID: 164620975
• Molecular Formula: C61H73N5O11
• Molecular Weight: 1052.28 g/mol
• Exact Mass: 1051.53
• IUPAC Name: [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)c3ccccc3NC(=O)CC(C)C)CCC(OC)C34C1C(C[C@@H]32)[C@@]1(O)C[C@H](OC)C2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)CC(C)C
• InChI: InChI=1S/C61H73N5O11/c1-8-66-32-59(33-76-57(71)38-19-11-15-23-45(38)64-55(69)36-17-9-13-21-43(36)62-50(67)27-34(2)3)26-25-49(75-7)61-41-29-40-47(74-6)31-60(73,42(54(61)66)30-48(59)61)52(41)53(40)77-58(72)39-20-12-16-24-46(39)65-56(70)37-18-10-14-22-44(37)63-51(68)28-35(4)5/h9-24,34-35,40-42,47-49,52-54,73H,8,25-33H2,1-7H3,(H,62,67)(H,63,68)(H,64,69)(H,65,70)/t40?,41-,42?,47+,48-,49?,52-,53+,54?,59+,60+,61?/m1/s1
• InChIKey: FGNPKKDLOKUDIG-ROEWDJSBSA-N
• XLogP: 9.08
• TPSA: 210.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.28
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?

The IUPAC name of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate (CID 164620975) is [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate.

What is the SMILES notation for [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?

The canonical SMILES for [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate is CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)c3ccccc3NC(=O)CC(C)C)CCC(OC)C34C1C(C[C@@H]32)[C@@]1(O)C[C@H](OC)C2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)CC(C)C.

What is the InChIKey of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?

The InChIKey is FGNPKKDLOKUDIG-ROEWDJSBSA-N. The full InChI is InChI=1S/C61H73N5O11/c1-8-66-32-59(33-76-57(71)38-19-11-15-23-45(38)64-55(69)36-17-9-13-21-43(36)62-50(67)27-34(2)3)26-25-49(75-7)61-41-29-40-47(74-6)31-60(73,42(54(61)66)30-48(59)61)52(41)53(40)77-58(72)39-20-12-16-24-46(39)65-56(70)37-18-10-14-22-44(37)63-51(68)28-35(4)5/h9-24,34-35,40-42,47-49,52-54,73H,8,25-33H2,1-7H3,(H,62,67)(H,63,68)(H,64,69)(H,65,70)/t40?,41-,42?,47+,48-,49?,52-,53+,54?,59+,60+,61?/m1/s1.

What are the key properties of [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?

[(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate has a molecular weight of 1052.28 g/mol, XLogP of 9.08, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,6S,8S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-4-[2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 164620975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).