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

C44H69N7O10 — CID 140703151

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

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140703151) has the molecular formula C44H69N7O10 and a molecular weight of 856.07 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140703151
• Molecular Formula: C44H69N7O10
• Molecular Weight: 856.07 g/mol
• Exact Mass: 855.51
• IUPAC Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-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[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C44H69N7O10/c1-12-36-44(8)39(50(42(56)61-44)19-14-13-18-49-25-33(46-47-49)31-16-15-17-32(45)21-31)29(5)51(30(6)52)24-26(2)23-43(7,57-11)37(22-35(53)28(4)40(55)59-36)60-41-38(54)34(48(9)10)20-27(3)58-41/h15-17,21,25-29,34,36-39,41,54H,12-14,18-20,22-24,45H2,1-11H3/t26-,27?,28-,29-,34?,36-,37-,38?,39-,41+,43-,44-/m1/s1
• InChIKey: ROITXVOGIGESFB-CCDKAXJXSA-N
• XLogP: 4.30
• TPSA: 201.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.07
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140703151) is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

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

The canonical SMILES for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-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[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

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

The InChIKey is ROITXVOGIGESFB-CCDKAXJXSA-N. The full InChI is InChI=1S/C44H69N7O10/c1-12-36-44(8)39(50(42(56)61-44)19-14-13-18-49-25-33(46-47-49)31-16-15-17-32(45)21-31)29(5)51(30(6)52)24-26(2)23-43(7,57-11)37(22-35(53)28(4)40(55)59-36)60-41-38(54)34(48(9)10)20-27(3)58-41/h15-17,21,25-29,34,36-39,41,54H,12-14,18-20,22-24,45H2,1-11H3/t26-,27?,28-,29-,34?,36-,37-,38?,39-,41+,43-,44-/m1/s1.

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

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 856.07 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140703151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).