[(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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate

C49H72N6O13 — CID 91585053

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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate

[(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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate (PubChem CID 91585053) has the molecular formula C49H72N6O13 and a molecular weight of 953.14 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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate.

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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate
• PubChem CID: 91585053
• Molecular Formula: C49H72N6O13
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.52
• 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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CCO)[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(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C49H72N6O13/c1-12-36-49(9)40(53-46(61)68-49)30(5)37(57)28(3)27-48(8,67-45(60)52-21-14-16-33-17-19-34(20-18-33)42-50-22-15-23-51-42)41(66-44-38(58)35(54(10)11)26-29(4)63-44)31(6)39(32(7)43(59)64-36)65-47(62)55(13-2)24-25-56/h14-20,22-23,28-32,35-36,38-41,44,56,58H,12-13,21,24-27H2,1-11H3,(H,52,60)(H,53,61)/t28-,29-,30+,31+,32-,35+,36-,38-,39+,40-,41-,44+,48-,49-/m1/s1
• InChIKey: QPOVEABUSJKYTJ-BVNNKFMASA-N
• XLogP: 4.98
• TPSA: 237.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate?

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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate (CID 91585053) 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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate.

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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate?

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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CCO)[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(-c3ncccn3)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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate?

The InChIKey is QPOVEABUSJKYTJ-BVNNKFMASA-N. The full InChI is InChI=1S/C49H72N6O13/c1-12-36-49(9)40(53-46(61)68-49)30(5)37(57)28(3)27-48(8,67-45(60)52-21-14-16-33-17-19-34(20-18-33)42-50-22-15-23-51-42)41(66-44-38(58)35(54(10)11)26-29(4)63-44)31(6)39(32(7)43(59)64-36)65-47(62)55(13-2)24-25-56/h14-20,22-23,28-32,35-36,38-41,44,56,58H,12-13,21,24-27H2,1-11H3,(H,52,60)(H,53,61)/t28-,29-,30+,31+,32-,35+,36-,38-,39+,40-,41-,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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate?

[(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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate has a molecular weight of 953.14 g/mol, XLogP of 4.98, 13 rotatable bonds, 4 hydrogen bond donors, and 16 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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 91585053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).