[(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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate

C44H63N5O11 — CID 90803164

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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate (PubChem CID 90803164) has the molecular formula C44H63N5O11 and a molecular weight of 838.01 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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
• PubChem CID: 90803164
• Molecular Formula: C44H63N5O11
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.45
• 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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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/C44H63N5O11/c1-11-32-44(8)36(48-42(55)60-44)26(4)33(50)24(2)23-43(7,59-41(54)47-19-12-14-29-15-17-30(18-16-29)38-45-20-13-21-46-38)37(27(5)34(51)28(6)39(53)57-32)58-40-35(52)31(49(9)10)22-25(3)56-40/h12-18,20-21,24-28,31-32,34-37,40,51-52H,11,19,22-23H2,1-10H3,(H,47,54)(H,48,55)/t24-,25-,26+,27+,28-,31+,32-,34+,35-,36-,37-,40+,43-,44-/m1/s1
• InChIKey: PJBNHRRXZYYJMH-RZRSKHCDSA-N
• XLogP: 4.52
• TPSA: 207.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate (CID 90803164) 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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The InChIKey is PJBNHRRXZYYJMH-RZRSKHCDSA-N. The full InChI is InChI=1S/C44H63N5O11/c1-11-32-44(8)36(48-42(55)60-44)26(4)33(50)24(2)23-43(7,59-41(54)47-19-12-14-29-15-17-30(18-16-29)38-45-20-13-21-46-38)37(27(5)34(51)28(6)39(53)57-32)58-40-35(52)31(49(9)10)22-25(3)56-40/h12-18,20-21,24-28,31-32,34-37,40,51-52H,11,19,22-23H2,1-10H3,(H,47,54)(H,48,55)/t24-,25-,26+,27+,28-,31+,32-,34+,35-,36-,37-,40+,43-,44-/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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate has a molecular weight of 838.01 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 14 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-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 90803164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).