(1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C35H61FN4O9 — CID 174068475

About (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 174068475) has the molecular formula C35H61FN4O9 and a molecular weight of 700.89 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 174068475
• Molecular Formula: C35H61FN4O9
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.44
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CN3CC(F)C3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21CC
• InChI: InChI=1S/C35H61FN4O9/c1-11-26-35(12-2)29(38-33(44)49-35)22(6)37-15-19(3)14-34(7,45-10)30(20(4)27(41)21(5)31(43)47-26)48-32-28(42)25(39(8)9)13-24(46-32)18-40-16-23(36)17-40/h19-26,28-30,32,37,42H,11-18H2,1-10H3,(H,38,44)/t19-,20+,21?,22-,24?,25?,26-,28?,29-,30-,32?,34-,35-/m1/s1
• InChIKey: JNMPJGMTYSRLSD-QHGQDLAXSA-N
• XLogP: 2.27
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 174068475) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(CN3CC(F)C3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21CC.

What is the InChIKey of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is JNMPJGMTYSRLSD-QHGQDLAXSA-N. The full InChI is InChI=1S/C35H61FN4O9/c1-11-26-35(12-2)29(38-33(44)49-35)22(6)37-15-19(3)14-34(7,45-10)30(20(4)27(41)21(5)31(43)47-26)48-32-28(42)25(39(8)9)13-24(46-32)18-40-16-23(36)17-40/h19-26,28-30,32,37,42H,11-18H2,1-10H3,(H,38,44)/t19-,20+,21?,22-,24?,25?,26-,28?,29-,30-,32?,34-,35-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 700.89 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[(3-fluoroazetidin-1-yl)methyl]-3-hydroxyoxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 174068475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).