[(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

C59H73N7O13 — CID 91269349

About [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

[(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (PubChem CID 91269349) has the molecular formula C59H73N7O13 and a molecular weight of 1088.27 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• PubChem CID: 91269349
• Molecular Formula: C59H73N7O13
• Molecular Weight: 1088.27 g/mol
• Exact Mass: 1087.53
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCC=Cc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C(=O)C=Cc3cccnc3)C(=O)O[C@]12C
• InChI: InChI=1S/C59H73N7O13/c1-11-45-59(8)51(66(57(73)79-59)46(67)25-22-41-18-14-26-60-34-41)37(4)48(69)35(2)33-58(7,78-56(72)64-28-15-17-40-20-23-42(24-21-40)53-62-29-16-30-63-53)52(77-55-49(70)44(65(9)10)31-36(3)74-55)38(5)50(39(6)54(71)75-45)76-47(68)32-43-19-12-13-27-61-43/h12-27,29-30,34-39,44-45,49-52,55,70H,11,28,31-33H2,1-10H3,(H,64,72)/t35-,36-,37+,38?,39-,44+,45-,49-,50+,51-,52-,55+,58-,59-/m1/s1
• InChIKey: CEXVKVMNUNMPLI-LBUIUCEOSA-N
• XLogP: 7.06
• TPSA: 248.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.27
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (CID 91269349) is [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCC=Cc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C(=O)C=Cc3cccnc3)C(=O)O[C@]12C.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The InChIKey is CEXVKVMNUNMPLI-LBUIUCEOSA-N. The full InChI is InChI=1S/C59H73N7O13/c1-11-45-59(8)51(66(57(73)79-59)46(67)25-22-41-18-14-26-60-34-41)37(4)48(69)35(2)33-58(7,78-56(72)64-28-15-17-40-20-23-42(24-21-40)53-62-29-16-30-63-53)52(77-55-49(70)44(65(9)10)31-36(3)74-55)38(5)50(39(6)54(71)75-45)76-47(68)32-43-19-12-13-27-61-43/h12-27,29-30,34-39,44-45,49-52,55,70H,11,28,31-33H2,1-10H3,(H,64,72)/t35-,36-,37+,38?,39-,44+,45-,49-,50+,51-,52-,55+,58-,59-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

[(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate has a molecular weight of 1088.27 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,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-4,12,16-trioxo-15-(3-pyridin-3-ylprop-2-enoyl)-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 91269349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).