(8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C42H64N6O10 — CID 142961864

About (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 142961864) has the molecular formula C42H64N6O10 and a molecular weight of 813.01 g/mol. Its IUPAC name is (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 142961864
• Molecular Formula: C42H64N6O10
• Molecular Weight: 813.01 g/mol
• Exact Mass: 812.47
• IUPAC Name: (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2NCCC(C)n1cnc(-c2cccnc2)c1
• InChI: InChI=1S/C42H64N6O10/c1-12-32-37-33(48(41(53)57-37)45-17-15-24(3)47-21-30(44-22-47)29-14-13-16-43-20-29)26(5)34(49)23(2)19-42(8,54-11)38(27(6)35(50)28(7)39(52)56-32)58-40-36(51)31(46(9)10)18-25(4)55-40/h13-14,16,20-28,31-33,36-38,40,45,51H,12,15,17-19H2,1-11H3/t23-,24?,25?,26-,27?,28?,31?,32?,33-,36-,37?,38-,40?,42+/m1/s1
• InChIKey: JRUUGQDMGFUKTN-FJKTWKTQSA-N
• XLogP: 4.21
• TPSA: 183.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 142961864) is (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2NCCC(C)n1cnc(-c2cccnc2)c1.

What is the InChIKey of (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is JRUUGQDMGFUKTN-FJKTWKTQSA-N. The full InChI is InChI=1S/C42H64N6O10/c1-12-32-37-33(48(41(53)57-37)45-17-15-24(3)47-21-30(44-22-47)29-14-13-16-43-20-29)26(5)34(49)23(2)19-42(8,54-11)38(27(6)35(50)28(7)39(52)56-32)58-40-36(51)31(46(9)10)18-25(4)55-40/h13-14,16,20-28,31-33,36-38,40,45,51H,12,15,17-19H2,1-11H3/t23-,24?,25?,26-,27?,28?,31?,32?,33-,36-,37?,38-,40?,42+/m1/s1.

What are the key properties of (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 813.01 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 142961864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).