(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C43H60N4O10 — CID 10169566

About (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 10169566) has the molecular formula C43H60N4O10 and a molecular weight of 792.97 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 10169566
• Molecular Formula: C43H60N4O10
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.43
• IUPAC Name: (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: C[C@H]1C(=O)O[C@H](CO)[C@@]2(C)OC(=O)N3CCN=C([C@H](C)C[C@](C)(OC/C=C/c4cnc5ccccc5c4)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)C4O)[C@@H](C)C1=O)[C@H](C)[C@@H]32
• InChI: InChI=1S/C43H60N4O10/c1-24-21-42(6,53-18-12-13-29-20-30-14-10-11-15-31(30)45-22-29)38(56-40-36(50)32(46(8)9)19-25(2)54-40)27(4)35(49)28(5)39(51)55-33(23-48)43(7)37-26(3)34(24)44-16-17-47(37)41(52)57-43/h10-15,20,22,24-28,32-33,36-38,40,48,50H,16-19,21,23H2,1-9H3/b13-12+/t24-,25+,26+,27+,28-,32-,33-,36?,37-,38-,40-,42+,43-/m1/s1
• InChIKey: ZTTFPKNIGAGATD-XAVWMDCCSA-N
• XLogP: 4.29
• TPSA: 169.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 10169566) is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is C[C@H]1C(=O)O[C@H](CO)[C@@]2(C)OC(=O)N3CCN=C([C@H](C)C[C@](C)(OC/C=C/c4cnc5ccccc5c4)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)C4O)[C@@H](C)C1=O)[C@H](C)[C@@H]32.

What is the InChIKey of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is ZTTFPKNIGAGATD-XAVWMDCCSA-N. The full InChI is InChI=1S/C43H60N4O10/c1-24-21-42(6,53-18-12-13-29-20-30-14-10-11-15-31(30)45-22-29)38(56-40-36(50)32(46(8)9)19-25(2)54-40)27(4)35(49)28(5)39(51)55-33(23-48)43(7)37-26(3)34(24)44-16-17-47(37)41(52)57-43/h10-15,20,22,24-28,32-33,36-38,40,48,50H,16-19,21,23H2,1-9H3/b13-12+/t24-,25+,26+,27+,28-,32-,33-,36?,37-,38-,40-,42+,43-/m1/s1.

What are the key properties of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 792.97 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-(hydroxymethyl)-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 10169566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).