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

C43H69N7O9 — CID 166003932

About (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 166003932) has the molecular formula C43H69N7O9 and a molecular weight of 828.06 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 166003932
• Molecular Formula: C43H69N7O9
• Molecular Weight: 828.06 g/mol
• Exact Mass: 827.52
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C43H69N7O9/c1-12-34-43(8)37(50(41(54)59-43)21-17-13-16-20-49-25-32(46-47-49)31-18-14-15-19-44-31)30(6)45-24-26(2)23-42(7,55-11)38(28(4)35(51)29(5)39(53)57-34)58-40-36(52)33(48(9)10)22-27(3)56-40/h14-15,18-19,25-30,33-34,36-38,40,45,52H,12-13,16-17,20-24H2,1-11H3/t26-,27-,28-,29-,30-,33?,34-,36?,37-,38-,40+,42-,43-/m1/s1
• InChIKey: RTLAQFLVCASMAO-CMCVWBIBSA-N
• XLogP: 4.49
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.06
LogP ≤ 5	4.49
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': '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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 166003932) is (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.

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

The InChIKey is RTLAQFLVCASMAO-CMCVWBIBSA-N. The full InChI is InChI=1S/C43H69N7O9/c1-12-34-43(8)37(50(41(54)59-43)21-17-13-16-20-49-25-32(46-47-49)31-18-14-15-19-44-31)30(6)45-24-26(2)23-42(7,55-11)38(28(4)35(51)29(5)39(53)57-34)58-40-36(52)33(48(9)10)22-27(3)56-40/h14-15,18-19,25-30,33-34,36-38,40,45,52H,12-13,16-17,20-24H2,1-11H3/t26-,27-,28-,29-,30-,33?,34-,36?,37-,38-,40+,42-,43-/m1/s1.

What are the key properties of (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 828.06 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[5-(4-pyridin-2-yltriazol-1-yl)pentyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 166003932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).