(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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

C36H64N4O9 — CID 174068435

About (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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 174068435) 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-[(cyclobutylamino)methyl]-4-(dimethylamino)-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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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: 174068435
• 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-[(cyclobutylamino)methyl]-4-(dimethylamino)-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(CNC3CCC3)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/C36H64N4O9/c1-11-27-36(12-2)30(39-34(44)49-36)23(6)37-18-20(3)17-35(7,45-10)31(21(4)28(41)22(5)32(43)47-27)48-33-29(42)26(40(8)9)16-25(46-33)19-38-24-14-13-15-24/h20-27,29-31,33,37-38,42H,11-19H2,1-10H3,(H,39,44)/t20-,21+,22?,23-,25?,26?,27-,29?,30-,31-,33?,35-,36-/m1/s1
• InChIKey: XUOVDLQSQAFHNM-QZPOEZNBSA-N
• XLogP: 2.76
• 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	2.76
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-[(cyclobutylamino)methyl]-4-(dimethylamino)-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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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 174068435) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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(CNC3CCC3)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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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 XUOVDLQSQAFHNM-QZPOEZNBSA-N. The full InChI is InChI=1S/C36H64N4O9/c1-11-27-36(12-2)30(39-34(44)49-36)23(6)37-18-20(3)17-35(7,45-10)31(21(4)28(41)22(5)32(43)47-27)48-33-29(42)26(40(8)9)16-25(46-33)19-38-24-14-13-15-24/h20-27,29-31,33,37-38,42H,11-19H2,1-10H3,(H,39,44)/t20-,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-[(cyclobutylamino)methyl]-4-(dimethylamino)-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-[6-[(cyclobutylamino)methyl]-4-(dimethylamino)-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 696.93 g/mol, XLogP of 2.76, 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-[(cyclobutylamino)methyl]-4-(dimethylamino)-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 174068435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).