(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C37H60N2O9 — CID 58676655

About (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 58676655) has the molecular formula C37H60N2O9 and a molecular weight of 676.89 g/mol. Its IUPAC name is (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 58676655
• Molecular Formula: C37H60N2O9
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.43
• IUPAC Name: (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC#CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C
• InChI: InChI=1S/C37H60N2O9/c1-14-16-17-18-44-36(10)20-21(3)28(40)24(6)29-37(11,48-34(43)38-29)27(15-2)46-33(42)35(8,9)30(41)25(7)31(36)47-32-23(5)26(39(12)13)19-22(4)45-32/h21-27,29,31-32H,14-15,18-20H2,1-13H3,(H,38,43)/t21-,22-,23-,24+,25+,26+,27-,29-,31-,32+,36+,37-/m1/s1
• InChIKey: KJSKTVQYSVJEFF-AOVWSWIASA-N
• XLogP: 4.93
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 58676655) is (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC#CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C.

What is the InChIKey of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is KJSKTVQYSVJEFF-AOVWSWIASA-N. The full InChI is InChI=1S/C37H60N2O9/c1-14-16-17-18-44-36(10)20-21(3)28(40)24(6)29-37(11,48-34(43)38-29)27(15-2)46-33(42)35(8,9)30(41)25(7)31(36)47-32-23(5)26(39(12)13)19-22(4)45-32/h21-27,29,31-32H,14-15,18-20H2,1-13H3,(H,38,43)/t21-,22-,23-,24+,25+,26+,27-,29-,31-,32+,36+,37-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 676.89 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 58676655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).