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

C40H65N7O9S — CID 140702944

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

(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140702944) has the molecular formula C40H65N7O9S and a molecular weight of 820.07 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140702944
• Molecular Formula: C40H65N7O9S
• Molecular Weight: 820.07 g/mol
• Exact Mass: 819.46
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-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]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4nccs4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C40H65N7O9S/c1-12-30-40(8)33(47(38(51)56-40)17-14-13-16-46-22-28(43-44-46)35-41-15-18-57-35)27(6)42-21-23(2)20-39(7,52-11)34(25(4)31(48)26(5)36(50)54-30)55-37-32(49)29(45(9)10)19-24(3)53-37/h15,18,22-27,29-30,32-34,37,42,49H,12-14,16-17,19-21H2,1-11H3/t23-,24?,25-,26-,27-,29?,30-,32?,33-,34-,37+,39-,40-/m1/s1
• InChIKey: ZJTXLOBKSQSYRX-WTJWKOHFSA-N
• XLogP: 4.16
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.07
LogP ≤ 5	4.16
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,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140702944) is (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

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

The canonical SMILES for (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-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]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4nccs4)nn3)C(=O)O[C@]12C.

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

The InChIKey is ZJTXLOBKSQSYRX-WTJWKOHFSA-N. The full InChI is InChI=1S/C40H65N7O9S/c1-12-30-40(8)33(47(38(51)56-40)17-14-13-16-46-22-28(43-44-46)35-41-15-18-57-35)27(6)42-21-23(2)20-39(7,52-11)34(25(4)31(48)26(5)36(50)54-30)55-37-32(49)29(45(9)10)19-24(3)53-37/h15,18,22-27,29-30,32-34,37,42,49H,12-14,16-17,19-21H2,1-11H3/t23-,24?,25-,26-,27-,29?,30-,32?,33-,34-,37+,39-,40-/m1/s1.

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

(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 820.07 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140702944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).