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

C44H63ClN5O9P — CID 142961915

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

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 142961915) has the molecular formula C44H63ClN5O9P and a molecular weight of 872.44 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-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)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 142961915
• Molecular Formula: C44H63ClN5O9P
• Molecular Weight: 872.44 g/mol
• Exact Mass: 871.41
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C#C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(Cl)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(PC)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC
• InChI: InChI=1S/C44H63ClN5O9P/c1-12-33-44(13-2)38(50(42(55)59-44)19-15-14-18-49-23-31(47-24-49)30-16-17-34(45)46-22-30)27(5)35(51)25(3)21-43(8,60-11)39(28(6)36(52)29(7)40(54)57-33)58-41-37(53)32(48(9)10)20-26(4)56-41/h2,16-17,22-29,32-33,37-39,41,53,60H,12,14-15,18-21H2,1,3-11H3/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39-,41?,43+,44-/m1/s1
• InChIKey: PXMMDTBCOJYWII-FBRWKDAVSA-N
• XLogP: 5.86
• TPSA: 162.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-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)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 142961915) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-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)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-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)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C#C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(Cl)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(PC)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC.

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

The InChIKey is PXMMDTBCOJYWII-FBRWKDAVSA-N. The full InChI is InChI=1S/C44H63ClN5O9P/c1-12-33-44(13-2)38(50(42(55)59-44)19-15-14-18-49-23-31(47-24-49)30-16-17-34(45)46-22-30)27(5)35(51)25(3)21-43(8,60-11)39(28(6)36(52)29(7)40(54)57-33)58-41-37(53)32(48(9)10)20-26(4)56-41/h2,16-17,22-29,32-33,37-39,41,53,60H,12,14-15,18-21H2,1,3-11H3/t25-,26-,27+,28+,29-,32+,33-,37-,38-,39-,41?,43+,44-/m1/s1.

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

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 872.44 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-5,7,9,11,13-pentamethyl-9-methylphosphanyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 142961915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).