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

C45H73N7O10 — CID 122579671

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

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 122579671) has the molecular formula C45H73N7O10 and a molecular weight of 872.12 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 122579671
• Molecular Formula: C45H73N7O10
• Molecular Weight: 872.12 g/mol
• Exact Mass: 871.54
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)CCO)C2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C45H73N7O10/c1-12-36-45(8)39(52(43(57)62-45)19-14-13-18-51-26-34(47-48-51)32-16-15-17-33(46)23-32)31(6)50(10)25-27(2)24-44(7,58-11)40(29(4)37(54)30(5)41(56)60-36)61-42-38(55)35(22-28(3)59-42)49(9)20-21-53/h15-17,23,26-31,35-36,38-40,42,53,55H,12-14,18-22,24-25,46H2,1-11H3/t27-,28-,29+,30-,31-,35?,36-,38?,39-,40-,42+,44-,45-/m1/s1
• InChIKey: PPPJAEVOSXWCBW-DSPXIPBOSA-N
• XLogP: 3.99
• TPSA: 204.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.12
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 122579671) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

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

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

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

The InChIKey is PPPJAEVOSXWCBW-DSPXIPBOSA-N. The full InChI is InChI=1S/C45H73N7O10/c1-12-36-45(8)39(52(43(57)62-45)19-14-13-18-51-26-34(47-48-51)32-16-15-17-33(46)23-32)31(6)50(10)25-27(2)24-44(7,58-11)40(29(4)37(54)30(5)41(56)60-36)61-42-38(55)35(22-28(3)59-42)49(9)20-21-53/h15-17,23,26-31,35-36,38-40,42,53,55H,12-14,18-22,24-25,46H2,1-11H3/t27-,28-,29+,30-,31-,35?,36-,38?,39-,40-,42+,44-,45-/m1/s1.

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

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 872.12 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 122579671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).