3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide

C49H64N4O12 — CID 23375888

About 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide

3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide (PubChem CID 23375888) has the molecular formula C49H64N4O12 and a molecular weight of 901.07 g/mol. Its IUPAC name is 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide
• PubChem CID: 23375888
• Molecular Formula: C49H64N4O12
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.45
• IUPAC Name: 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)Cc3cc(C(N)=O)ccc3O)[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/C49H64N4O12/c1-10-38-49(8)42(52-47(60)65-49)28(4)39(55)26(2)23-48(7,61-19-13-14-31-21-32-15-11-12-16-35(32)51-24-31)43(29(5)40(56)30(6)45(59)63-38)64-46-41(57)36(20-27(3)62-46)53(9)25-34-22-33(44(50)58)17-18-37(34)54/h11-18,21-22,24,26-30,36,38,41-43,46,54,57H,10,19-20,23,25H2,1-9H3,(H2,50,58)(H,52,60)/b14-13+/t26-,27-,28-,29+,30-,36+,38+,41-,42-,43-,46?,48+,49-/m1/s1
• InChIKey: PQZAEWYEEGAFNR-JMMKPRLSSA-N
• XLogP: 5.48
• TPSA: 226.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide?

The IUPAC name of 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide (CID 23375888) is 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide.

What is the SMILES notation for 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide?

The canonical SMILES for 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)Cc3cc(C(N)=O)ccc3O)[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 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide?

The InChIKey is PQZAEWYEEGAFNR-JMMKPRLSSA-N. The full InChI is InChI=1S/C49H64N4O12/c1-10-38-49(8)42(52-47(60)65-49)28(4)39(55)26(2)23-48(7,61-19-13-14-31-21-32-15-11-12-16-35(32)51-24-31)43(29(5)40(56)30(6)45(59)63-38)64-46-41(57)36(20-27(3)62-46)53(9)25-34-22-33(44(50)58)17-18-37(34)54/h11-18,21-22,24,26-30,36,38,41-43,46,54,57H,10,19-20,23,25H2,1-9H3,(H2,50,58)(H,52,60)/b14-13+/t26-,27-,28-,29+,30-,36+,38+,41-,42-,43-,46?,48+,49-/m1/s1.

What are the key properties of 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide?

3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide has a molecular weight of 901.07 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,4S,6R)-2-[[(1S,2S,5R,7R,8R,9S,11R,13S,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]-4-hydroxybenzamide is sourced from PubChem (CID 23375888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).