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

C41H51N3O9 — CID 11535010

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

[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate (PubChem CID 11535010) has the molecular formula C41H51N3O9 and a molecular weight of 729.87 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate
• PubChem CID: 11535010
• Molecular Formula: C41H51N3O9
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.36
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3-n3c(C)nc4ccccc4c3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
• InChI: InChI=1S/C41H51N3O9/c1-7-43-20-38(21-53-36(46)24-13-9-11-15-28(24)44-22(2)42-27-14-10-8-12-23(27)35(44)45)17-16-30(50-4)40-26-18-25-29(49-3)19-39(47,31(26)32(25)51-5)41(48,37(40)43)34(52-6)33(38)40/h8-15,25-26,29-34,37,47-48H,7,16-21H2,1-6H3/t25-,26-,29+,30+,31-,32+,33-,34+,37+,38+,39-,40+,41+/m1/s1
• InChIKey: BLOYLZXKYSEWHH-SHDOBHLDSA-N
• XLogP: 3.14
• TPSA: 141.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate (CID 11535010) is [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate.

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

The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate is CCN1C[C@]2(COC(=O)c3ccccc3-n3c(C)nc4ccccc4c3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14.

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

The InChIKey is BLOYLZXKYSEWHH-SHDOBHLDSA-N. The full InChI is InChI=1S/C41H51N3O9/c1-7-43-20-38(21-53-36(46)24-13-9-11-15-28(24)44-22(2)42-27-14-10-8-12-23(27)35(44)45)17-16-30(50-4)40-26-18-25-29(49-3)19-39(47,31(26)32(25)51-5)41(48,37(40)43)34(52-6)33(38)40/h8-15,25-26,29-34,37,47-48H,7,16-21H2,1-6H3/t25-,26-,29+,30+,31-,32+,33-,34+,37+,38+,39-,40+,41+/m1/s1.

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

[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate has a molecular weight of 729.87 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate is sourced from PubChem (CID 11535010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).