(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H67N7O10 — CID 16737907

About (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 16737907) has the molecular formula C43H67N7O10 and a molecular weight of 842.05 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 16737907
• Molecular Formula: C43H67N7O10
• Molecular Weight: 842.05 g/mol
• Exact Mass: 841.49
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cnc(-c4cnc(N)nc4)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C43H67N7O10/c1-12-32-43(9)36(50(41(55)60-43)17-15-14-16-49-22-30(47-23-49)29-20-45-40(44)46-21-29)26(5)33(51)24(3)19-42(8,56-11)37(27(6)34(52)28(7)38(54)58-32)59-39-35(53)31(48(10)13-2)18-25(4)57-39/h20-28,31-32,35-37,39,53H,12-19H2,1-11H3,(H2,44,45,46)/t24-,25-,26+,27+,28-,31+,32-,35-,36+,37-,39+,42-,43-/m1/s1
• InChIKey: QDMRBGXGNXJRMS-YCRXGGILSA-N
• XLogP: 4.30
• TPSA: 210.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.05
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 16737907) is (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cnc(-c4cnc(N)nc4)c3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is QDMRBGXGNXJRMS-YCRXGGILSA-N. The full InChI is InChI=1S/C43H67N7O10/c1-12-32-43(9)36(50(41(55)60-43)17-15-14-16-49-22-30(47-23-49)29-20-45-40(44)46-21-29)26(5)33(51)24(3)19-42(8,56-11)37(27(6)34(52)28(7)38(54)58-32)59-39-35(53)31(48(10)13-2)18-25(4)57-39/h20-28,31-32,35-37,39,53H,12-19H2,1-11H3,(H2,44,45,46)/t24-,25-,26+,27+,28-,31+,32-,35-,36+,37-,39+,42-,43-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 842.05 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 16737907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).