(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C45H70FN7O9 — CID 166003890

About (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 166003890) has the molecular formula C45H70FN7O9 and a molecular weight of 872.09 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 166003890
• Molecular Formula: C45H70FN7O9
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.52
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: C=CC[C@H]1NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@H]12
• InChI: InChI=1S/C45H70FN7O9/c1-12-17-32-37-45(8,62-42(57)53(37)21-15-14-20-52-26-33(49-50-52)30-18-16-19-31(47)23-30)35(13-2)60-41(56)44(7,46)38(55)29(5)39(43(6,58-11)24-27(3)25-48-32)61-40-36(54)34(51(9)10)22-28(4)59-40/h12,16,18-19,23,26-29,32,34-37,39-40,48,54H,1,13-15,17,20-22,24-25,47H2,2-11H3/t27-,28-,29+,32-,34?,35-,36?,37-,39-,40+,43-,44+,45-/m1/s1
• InChIKey: KMTUVQWAGVXKEE-QLNNYEKKSA-N
• XLogP: 4.93
• TPSA: 192.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 166003890) is (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is C=CC[C@H]1NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@H]12.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is KMTUVQWAGVXKEE-QLNNYEKKSA-N. The full InChI is InChI=1S/C45H70FN7O9/c1-12-17-32-37-45(8,62-42(57)53(37)21-15-14-20-52-26-33(49-50-52)30-18-16-19-31(47)23-30)35(13-2)60-41(56)44(7,46)38(55)29(5)39(43(6,58-11)24-27(3)25-48-32)61-40-36(54)34(51(9)10)22-28(4)59-40/h12,16,18-19,23,26-29,32,34-37,39-40,48,54H,1,13-15,17,20-22,24-25,47H2,2-11H3/t27-,28-,29+,32-,34?,35-,36?,37-,39-,40+,43-,44+,45-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 872.09 g/mol, XLogP of 4.93, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 166003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).