[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

C53H72N6O13 — CID 122188373

About [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (PubChem CID 122188373) has the molecular formula C53H72N6O13 and a molecular weight of 1001.19 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• PubChem CID: 122188373
• Molecular Formula: C53H72N6O13
• Molecular Weight: 1001.19 g/mol
• Exact Mass: 1000.52
• IUPAC Name: [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[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@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(NC(=O)Cc3ccccn3)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C53H72N6O13/c1-12-41-53(8)48(71-51(64)72-53)33(4)44(58-66-23-17-18-36-25-39(30-54-29-36)57-42(60)26-37-19-13-15-21-55-37)31(2)28-52(7,65-11)47(70-50-45(62)40(59(9)10)24-32(3)67-50)34(5)46(35(6)49(63)68-41)69-43(61)27-38-20-14-16-22-56-38/h13-22,25,29-35,40-41,45-48,50,62H,12,23-24,26-28H2,1-11H3,(H,57,60)/b18-17+,58-44+/t31-,32-,33+,34+,35-,40+,41-,45-,46+,47-,48-,50+,52-,53-/m1/s1
• InChIKey: IAWLLRHDUBZZGD-IUTQABSQSA-N
• XLogP: 6.37
• TPSA: 228.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.19
LogP ≤ 5	6.37
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (CID 122188373) is [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[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@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(NC(=O)Cc3ccccn3)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The InChIKey is IAWLLRHDUBZZGD-IUTQABSQSA-N. The full InChI is InChI=1S/C53H72N6O13/c1-12-41-53(8)48(71-51(64)72-53)33(4)44(58-66-23-17-18-36-25-39(30-54-29-36)57-42(60)26-37-19-13-15-21-55-37)31(2)28-52(7,65-11)47(70-50-45(62)40(59(9)10)24-32(3)67-50)34(5)46(35(6)49(63)68-41)69-43(61)27-38-20-14-16-22-56-38/h13-22,25,29-35,40-41,45-48,50,62H,12,23-24,26-28H2,1-11H3,(H,57,60)/b18-17+,58-44+/t31-,32-,33+,34+,35-,40+,41-,45-,46+,47-,48-,50+,52-,53-/m1/s1.

What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate has a molecular weight of 1001.19 g/mol, XLogP of 6.37, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 122188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).