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

C44H66ClN5O10 — CID 23232596

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

(1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23232596) has the molecular formula C44H66ClN5O10 and a molecular weight of 860.49 g/mol. Its IUPAC name is (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 23232596
• Molecular Formula: C44H66ClN5O10
• Molecular Weight: 860.49 g/mol
• Exact Mass: 859.45
• IUPAC Name: (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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(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(CCCCn3cc(-c4ccc(Cl)nc4)nc3C)C(=O)O[C@]12C
• InChI: InChI=1S/C44H66ClN5O10/c1-13-33-44(9)38(50(42(55)60-44)19-15-14-18-49-23-31(47-29(49)7)30-16-17-34(45)46-22-30)26(4)35(51)24(2)21-43(8,56-12)39(27(5)36(52)28(6)40(54)58-33)59-41-37(53)32(48(10)11)20-25(3)57-41/h16-17,22-28,32-33,37-39,41,53H,13-15,18-21H2,1-12H3/t24-,25-,26-,27+,28-,32+,33+,37-,38-,39?,41?,43+,44-/m1/s1
• InChIKey: WCXNRMWLVYJHSG-ZIHSVVOXSA-N
• XLogP: 5.89
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23232596) is (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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

The canonical SMILES for (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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(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(CCCCn3cc(-c4ccc(Cl)nc4)nc3C)C(=O)O[C@]12C.

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

The InChIKey is WCXNRMWLVYJHSG-ZIHSVVOXSA-N. The full InChI is InChI=1S/C44H66ClN5O10/c1-13-33-44(9)38(50(42(55)60-44)19-15-14-18-49-23-31(47-29(49)7)30-16-17-34(45)46-22-30)26(4)35(51)24(2)21-43(8,56-12)39(27(5)36(52)28(6)40(54)58-33)59-41-37(53)32(48(10)11)20-25(3)57-41/h16-17,22-28,32-33,37-39,41,53H,13-15,18-21H2,1-12H3/t24-,25-,26-,27+,28-,32+,33+,37-,38-,39?,41?,43+,44-/m1/s1.

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

(1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 860.49 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23232596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).