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

C36H64N4O9 — CID 174094534

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

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 174094534) has the molecular formula C36H64N4O9 and a molecular weight of 696.93 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-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-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 174094534
• Molecular Formula: C36H64N4O9
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.47
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-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(C(C)CNC3CC3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C36H64N4O9/c1-12-27-36(8)30(39-34(44)49-36)23(6)37-17-19(2)16-35(7,45-11)31(21(4)28(41)22(5)32(43)47-27)48-33-29(42)25(40(9)10)15-26(46-33)20(3)18-38-24-13-14-24/h19-27,29-31,33,37-38,42H,12-18H2,1-11H3,(H,39,44)/t19-,20?,21+,22?,23-,25?,26?,27-,29?,30-,31-,33?,35-,36-/m1/s1
• InChIKey: URMOSJQWIDWLQS-NEFPIKCASA-N
• XLogP: 2.62
• TPSA: 156.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
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-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-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-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 174094534) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-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-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-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-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-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(C(C)CNC3CC3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@@]21C.

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

The InChIKey is URMOSJQWIDWLQS-NEFPIKCASA-N. The full InChI is InChI=1S/C36H64N4O9/c1-12-27-36(8)30(39-34(44)49-36)23(6)37-17-19(2)16-35(7,45-11)31(21(4)28(41)22(5)32(43)47-27)48-33-29(42)25(40(9)10)15-26(46-33)20(3)18-38-24-13-14-24/h19-27,29-31,33,37-38,42H,12-18H2,1-11H3,(H,39,44)/t19-,20?,21+,22?,23-,25?,26?,27-,29?,30-,31-,33?,35-,36-/m1/s1.

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

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 696.93 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 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-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 174094534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).