[(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] (2S)-2-methylbutanoate

C49H71N5O12 — CID 91405221

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] (2S)-2-methylbutanoate

[(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] (2S)-2-methylbutanoate (PubChem CID 91405221) has the molecular formula C49H71N5O12 and a molecular weight of 922.13 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] (2S)-2-methylbutanoate.

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] (2S)-2-methylbutanoate
• PubChem CID: 91405221
• Molecular Formula: C49H71N5O12
• Molecular Weight: 922.13 g/mol
• Exact Mass: 921.51
• 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] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1[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@]2(C)[C@@H](CC)OC(=O)[C@@H]1C
• InChI: InChI=1S/C49H71N5O12/c1-13-27(3)43(57)63-39-31(7)41(64-45-38(56)35(54(11)12)25-29(5)61-45)48(9,65-46(59)52-22-15-17-33-18-20-34(21-19-33)42-50-23-16-24-51-42)26-28(4)37(55)30(6)40-49(10,66-47(60)53-40)36(14-2)62-44(58)32(39)8/h15-21,23-24,27-32,35-36,38-41,45,56H,13-14,22,25-26H2,1-12H3,(H,52,59)(H,53,60)/t27-,28+,29+,30-,31-,32+,35-,36+,38+,39-,40+,41+,45-,48+,49+/m0/s1
• InChIKey: LFIDZTRBVGUCRU-YGIRMRGHSA-N
• XLogP: 6.12
• TPSA: 214.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.13
LogP ≤ 5	6.12
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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2S)-2-methylbutanoate?

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] (2S)-2-methylbutanoate (CID 91405221) 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] (2S)-2-methylbutanoate.

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] (2S)-2-methylbutanoate?

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] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1[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@]2(C)[C@@H](CC)OC(=O)[C@@H]1C.

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] (2S)-2-methylbutanoate?

The InChIKey is LFIDZTRBVGUCRU-YGIRMRGHSA-N. The full InChI is InChI=1S/C49H71N5O12/c1-13-27(3)43(57)63-39-31(7)41(64-45-38(56)35(54(11)12)25-29(5)61-45)48(9,65-46(59)52-22-15-17-33-18-20-34(21-19-33)42-50-23-16-24-51-42)26-28(4)37(55)30(6)40-49(10,66-47(60)53-40)36(14-2)62-44(58)32(39)8/h15-21,23-24,27-32,35-36,38-41,45,56H,13-14,22,25-26H2,1-12H3,(H,52,59)(H,53,60)/t27-,28+,29+,30-,31-,32+,35-,36+,38+,39-,40+,41+,45-,48+,49+/m0/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] (2S)-2-methylbutanoate?

[(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] (2S)-2-methylbutanoate has a molecular weight of 922.13 g/mol, XLogP of 6.12, 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-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 91405221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).