[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate

C41H59N3O11 — CID 101341141

About [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate (PubChem CID 101341141) has the molecular formula C41H59N3O11 and a molecular weight of 769.93 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate
• PubChem CID: 101341141
• Molecular Formula: C41H59N3O11
• Molecular Weight: 769.93 g/mol
• Exact Mass: 769.41
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@H]2[C@@]4(COC(=O)c5ccccc5NC(=O)[C@@H](C)CC(N)=O)CC[C@H](OC)[C@@]32[C@@H]1N(CC)C4
• InChI: InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1
• InChIKey: AZHOXLAQVUZTSD-GXZCFPQZSA-N
• XLogP: 2.53
• TPSA: 196.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate (CID 101341141) is [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate.

What is the SMILES notation for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate is CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@H]2[C@@]4(COC(=O)c5ccccc5NC(=O)[C@@H](C)CC(N)=O)CC[C@H](OC)[C@@]32[C@@H]1N(CC)C4.

What is the InChIKey of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

The InChIKey is AZHOXLAQVUZTSD-GXZCFPQZSA-N. The full InChI is InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1.

What are the key properties of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate has a molecular weight of 769.93 g/mol, XLogP of 2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2S)-2-methylbutanoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 101341141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).