(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[but-3-enyl(methyl)amino]methyl]-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 174068486

About (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[but-3-enyl(methyl)amino]methyl]-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-[[but-3-enyl(methyl)amino]methyl]-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 174068486) 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-[[but-3-enyl(methyl)amino]methyl]-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-[[but-3-enyl(methyl)amino]methyl]-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: 174068486
• 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-[[but-3-enyl(methyl)amino]methyl]-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: C=CCCN(C)CC1CC(N(C)C)C(O)C(O[C@@H]2[C@@H](C)C(=O)C(C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)NC[C@H](C)C[C@@]2(C)OC)O1
• InChI: InChI=1S/C36H64N4O9/c1-13-15-16-40(11)20-25-17-26(39(9)10)29(42)33(46-25)48-31-22(4)28(41)23(5)32(43)47-27(14-2)36(8)30(38-34(44)49-36)24(6)37-19-21(3)18-35(31,7)45-12/h13,21-27,29-31,33,37,42H,1,14-20H2,2-12H3,(H,38,44)/t21-,22+,23?,24-,25?,26?,27-,29?,30-,31-,33?,35-,36-/m1/s1
• InChIKey: HRKXRIFKESAFGD-AANONUKISA-N
• XLogP: 2.74
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[but-3-enyl(methyl)amino]methyl]-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-[[but-3-enyl(methyl)amino]methyl]-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 174068486) is (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[but-3-enyl(methyl)amino]methyl]-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-[[but-3-enyl(methyl)amino]methyl]-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-[[but-3-enyl(methyl)amino]methyl]-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 C=CCCN(C)CC1CC(N(C)C)C(O)C(O[C@@H]2[C@@H](C)C(=O)C(C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)NC[C@H](C)C[C@@]2(C)OC)O1.

What is the InChIKey of (1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[but-3-enyl(methyl)amino]methyl]-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 HRKXRIFKESAFGD-AANONUKISA-N. The full InChI is InChI=1S/C36H64N4O9/c1-13-15-16-40(11)20-25-17-26(39(9)10)29(42)33(46-25)48-31-22(4)28(41)23(5)32(43)47-27(14-2)36(8)30(38-34(44)49-36)24(6)37-19-21(3)18-35(31,7)45-12/h13,21-27,29-31,33,37,42H,1,14-20H2,2-12H3,(H,38,44)/t21-,22+,23?,24-,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-[[but-3-enyl(methyl)amino]methyl]-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-[[but-3-enyl(methyl)amino]methyl]-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 2.74, 10 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-[6-[[but-3-enyl(methyl)amino]methyl]-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 174068486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).