4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile

C43H56N4O11 — CID 10306150

About 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile

4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile (PubChem CID 10306150) has the molecular formula C43H56N4O11 and a molecular weight of 804.94 g/mol. Its IUPAC name is 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile
• PubChem CID: 10306150
• Molecular Formula: C43H56N4O11
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.39
• IUPAC Name: 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3ccc(C#N)cc3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C43H56N4O11/c1-11-33-43(8)37(45-41(52)57-43)25(4)34(48)23(2)21-42(7,53-18-12-13-30-20-31(46-58-30)29-16-14-28(22-44)15-17-29)38(26(5)35(49)27(6)39(51)55-33)56-40-36(50)32(47(9)10)19-24(3)54-40/h14-17,20,23-27,32-33,36-38,40,50H,11,18-19,21H2,1-10H3,(H,45,52)/t23-,24-,25+,26+,27-,32+,33-,36-,37-,38-,40+,42+,43-/m1/s1
• InChIKey: GIOKHPFOJAMAQO-GRJQGKCWSA-N
• XLogP: 4.43
• TPSA: 199.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile?

The IUPAC name of 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile (CID 10306150) is 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile?

The canonical SMILES for 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3ccc(C#N)cc3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile?

The InChIKey is GIOKHPFOJAMAQO-GRJQGKCWSA-N. The full InChI is InChI=1S/C43H56N4O11/c1-11-33-43(8)37(45-41(52)57-43)25(4)34(48)23(2)21-42(7,53-18-12-13-30-20-31(46-58-30)29-16-14-28(22-44)15-17-29)38(26(5)35(49)27(6)39(51)55-33)56-40-36(50)32(47(9)10)19-24(3)54-40/h14-17,20,23-27,32-33,36-38,40,50H,11,18-19,21H2,1-10H3,(H,45,52)/t23-,24-,25+,26+,27-,32+,33-,36-,37-,38-,40+,42+,43-/m1/s1.

What are the key properties of 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile?

4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 804.94 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 10306150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).