(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione

C45H64N4O9 — CID 11513394

About (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione

(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione (PubChem CID 11513394) has the molecular formula C45H64N4O9 and a molecular weight of 805.03 g/mol. Its IUPAC name is (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione.

Molecular Properties

• Compound Name: (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
• PubChem CID: 11513394
• Molecular Formula: C45H64N4O9
• Molecular Weight: 805.03 g/mol
• Exact Mass: 804.47
• IUPAC Name: (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=C\c3cnc4ccccc4c3)CO[C@](C)(C[C@@H](C)C3=NCCN4C(=O)O[C@@]1(C)[C@H]4[C@H]3C)[C@H](O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@H]2C
• InChI: InChI=1S/C45H64N4O9/c1-11-35-45(8)39-27(4)36(46-16-17-49(39)43(52)58-45)25(2)21-44(7)40(57-42-37(50)34(48(9)10)18-26(3)55-42)28(5)38(29(6)41(51)56-35)53-23-31(24-54-44)19-30-20-32-14-12-13-15-33(32)47-22-30/h12-15,19-20,22,25-29,34-35,37-40,42,50H,11,16-18,21,23-24H2,1-10H3/b31-19+/t25-,26+,27+,28+,29-,34-,35-,37+,38+,39-,40-,42-,44-,45-/m1/s1
• InChIKey: RVIYWOIWUAYDMJ-MPOFVIMTSA-N
• XLogP: 5.91
• TPSA: 141.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.03
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?

The IUPAC name of (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione (CID 11513394) is (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione.

What is the SMILES notation for (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?

The canonical SMILES for (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=C\c3cnc4ccccc4c3)CO[C@](C)(C[C@@H](C)C3=NCCN4C(=O)O[C@@]1(C)[C@H]4[C@H]3C)[C@H](O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O)[C@H]2C.

What is the InChIKey of (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?

The InChIKey is RVIYWOIWUAYDMJ-MPOFVIMTSA-N. The full InChI is InChI=1S/C45H64N4O9/c1-11-35-45(8)39-27(4)36(46-16-17-49(39)43(52)58-45)25(2)21-44(7)40(57-42-37(50)34(48(9)10)18-26(3)55-42)28(5)38(29(6)41(51)56-35)53-23-31(24-54-44)19-30-20-32-14-12-13-15-33(32)47-22-30/h12-15,19-20,22,25-29,34-35,37-40,42,50H,11,16-18,21,23-24H2,1-10H3/b31-19+/t25-,26+,27+,28+,29-,34-,35-,37+,38+,39-,40-,42-,44-,45-/m1/s1.

What are the key properties of (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione?

(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione has a molecular weight of 805.03 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-(quinolin-3-ylmethylidene)-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione is sourced from PubChem (CID 11513394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).