[(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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate

C49H72N6O12 — CID 90802679

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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate

[(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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate (PubChem CID 90802679) has the molecular formula C49H72N6O12 and a molecular weight of 937.14 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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate.

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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate
• PubChem CID: 90802679
• Molecular Formula: C49H72N6O12
• Molecular Weight: 937.14 g/mol
• Exact Mass: 936.52
• 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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CC)[C@H](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(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C49H72N6O12/c1-13-37-49(10)41(52-46(60)67-49)30(6)38(56)28(4)27-48(9,66-45(59)50-24-16-18-33-20-22-34(23-21-33)35-19-17-25-51-53-35)42(65-44-39(57)36(54(11)12)26-29(5)62-44)31(7)40(32(8)43(58)63-37)64-47(61)55(14-2)15-3/h16-23,25,28-32,36-37,39-42,44,57H,13-15,24,26-27H2,1-12H3,(H,50,59)(H,52,60)/t28-,29-,30+,31+,32-,36+,37-,39-,40+,41-,42-,44+,48-,49-/m1/s1
• InChIKey: TXYYFBXVWCTFQN-NYELEQOXSA-N
• XLogP: 6.01
• TPSA: 217.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.14
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate?

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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate (CID 90802679) 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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate.

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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate?

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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CC)[C@H](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(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate?

The InChIKey is TXYYFBXVWCTFQN-NYELEQOXSA-N. The full InChI is InChI=1S/C49H72N6O12/c1-13-37-49(10)41(52-46(60)67-49)30(6)38(56)28(4)27-48(9,66-45(59)50-24-16-18-33-20-22-34(23-21-33)35-19-17-25-51-53-35)42(65-44-39(57)36(54(11)12)26-29(5)62-44)31(7)40(32(8)43(58)63-37)64-47(61)55(14-2)15-3/h16-23,25,28-32,36-37,39-42,44,57H,13-15,24,26-27H2,1-12H3,(H,50,59)(H,52,60)/t28-,29-,30+,31+,32-,36+,37-,39-,40+,41-,42-,44+,48-,49-/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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate?

[(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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate has a molecular weight of 937.14 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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-9-[3-(4-pyridazin-3-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-diethylcarbamate is sourced from PubChem (CID 90802679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).