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

C45H69N5O10 — CID 59657275

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

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59657275) has the molecular formula C45H69N5O10 and a molecular weight of 840.07 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59657275
• Molecular Formula: C45H69N5O10
• Molecular Weight: 840.07 g/mol
• Exact Mass: 839.50
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(C)nc4)c3)C(=O)O[C@]12CC
• InChI: InChI=1S/C45H69N5O10/c1-13-35-45(14-2)39(50(43(55)60-45)20-16-15-19-49-24-33(47-25-49)32-18-17-27(4)46-23-32)29(6)36(51)26(3)22-44(9,56-12)40(30(7)37(52)31(8)41(54)58-35)59-42-38(53)34(48(10)11)21-28(5)57-42/h17-18,23-26,28-31,34-35,38-40,42,53H,13-16,19-22H2,1-12H3/t26-,28-,29+,30+,31-,34+,35-,38-,39-,40-,42?,44+,45-/m1/s1
• InChIKey: NVQFVZHOFXSYKU-AAARLDBBSA-N
• XLogP: 5.63
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.07
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59657275) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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

The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(C)nc4)c3)C(=O)O[C@]12CC.

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

The InChIKey is NVQFVZHOFXSYKU-AAARLDBBSA-N. The full InChI is InChI=1S/C45H69N5O10/c1-13-35-45(14-2)39(50(43(55)60-45)20-16-15-19-49-24-33(47-25-49)32-18-17-27(4)46-23-32)29(6)36(51)26(3)22-44(9,56-12)40(30(7)37(52)31(8)41(54)58-35)59-42-38(53)34(48(10)11)21-28(5)57-42/h17-18,23-26,28-31,34-35,38-40,42,53H,13-16,19-22H2,1-12H3/t26-,28-,29+,30+,31-,34+,35-,38-,39-,40-,42?,44+,45-/m1/s1.

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

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 840.07 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59657275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).