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

C34H60N4O9 — CID 170059045

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

(1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 170059045) has the molecular formula C34H60N4O9 and a molecular weight of 668.87 g/mol. Its IUPAC name is (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 170059045
• Molecular Formula: C34H60N4O9
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.44
• IUPAC Name: (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@]2(C)COC(=O)C(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](CNC2CCC2)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C34H60N4O9/c1-19-15-33(5,43-10)29(46-31-27(40)25(37(7)8)14-24(45-31)16-35-23-12-11-13-23)20(2)26(39)21(3)30(41)44-18-34(6)28(36-32(42)47-34)22(4)38(9)17-19/h19-25,27-29,31,35,40H,11-18H2,1-10H3,(H,36,42)/t19-,20+,21?,22-,24+,25+,27-,28-,29-,31+,33-,34-/m1/s1
• InChIKey: ODULCQYUMFWYCY-PQSMQHISSA-N
• XLogP: 1.94
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	1.94
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,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 170059045) is (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

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

The canonical SMILES for (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@]2(C)COC(=O)C(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](CNC2CCC2)C[C@H](N(C)C)[C@H]1O.

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

The InChIKey is ODULCQYUMFWYCY-PQSMQHISSA-N. The full InChI is InChI=1S/C34H60N4O9/c1-19-15-33(5,43-10)29(46-31-27(40)25(37(7)8)14-24(45-31)16-35-23-12-11-13-23)20(2)26(39)21(3)30(41)44-18-34(6)28(36-32(42)47-34)22(4)38(9)17-19/h19-25,27-29,31,35,40H,11-18H2,1-10H3,(H,36,42)/t19-,20+,21?,22-,24+,25+,27-,28-,29-,31+,33-,34-/m1/s1.

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

(1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 668.87 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 170059045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).