[(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate

C46H68N4O11 — CID 177463715

About [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate

[(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate (PubChem CID 177463715) has the molecular formula C46H68N4O11 and a molecular weight of 853.07 g/mol. Its IUPAC name is [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate
• PubChem CID: 177463715
• Molecular Formula: C46H68N4O11
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.49
• IUPAC Name: [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate
• SMILES: CCC1OC(=O)[C@H](C)C(OC(=O)NC(C)C)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C46H68N4O11/c1-13-35-46(10)39(49-44(55)61-46)28(6)36(51)26(4)23-45(9,56-20-16-17-31-22-32-18-14-15-19-33(32)47-24-31)40(60-42-37(52)34(50(11)12)21-27(5)57-42)29(7)38(30(8)41(53)58-35)59-43(54)48-25(2)3/h14-19,22,24-30,34-35,37-40,42,52H,13,20-21,23H2,1-12H3,(H,48,54)(H,49,55)/b17-16+/t26-,27-,28+,29?,30-,34+,35?,37-,38?,39-,40-,42+,45-,46-/m1/s1
• InChIKey: ZNJRMBQOJMEBBV-CTXVLYPQSA-N
• XLogP: 6.04
• TPSA: 184.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate?

The IUPAC name of [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate (CID 177463715) is [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate is CCC1OC(=O)[C@H](C)C(OC(=O)NC(C)C)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C.

What is the InChIKey of [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate?

The InChIKey is ZNJRMBQOJMEBBV-CTXVLYPQSA-N. The full InChI is InChI=1S/C46H68N4O11/c1-13-35-46(10)39(49-44(55)61-46)28(6)36(51)26(4)23-45(9,56-20-16-17-31-22-32-18-14-15-19-33(32)47-24-31)40(60-42-37(52)34(50(11)12)21-27(5)57-42)29(7)38(30(8)41(53)58-35)59-43(54)48-25(2)3/h14-19,22,24-30,34-35,37-40,42,52H,13,20-21,23H2,1-12H3,(H,48,54)(H,49,55)/b17-16+/t26-,27-,28+,29?,30-,34+,35?,37-,38?,39-,40-,42+,45-,46-/m1/s1.

What are the key properties of [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate?

[(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate has a molecular weight of 853.07 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,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-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177463715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).