(1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione

C42H62N2O10 — CID 10485241

About (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione

(1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione (PubChem CID 10485241) has the molecular formula C42H62N2O10 and a molecular weight of 754.96 g/mol. Its IUPAC name is (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione.

Molecular Properties

• Compound Name: (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione
• PubChem CID: 10485241
• Molecular Formula: C42H62N2O10
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.44
• IUPAC Name: (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione
• 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@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C(=C/c3cnc4ccccc4c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C42H62N2O10/c1-11-33-42(8,49)38-25(4)34(45)23(2)19-41(7,51-22-29(21-50-38)17-28-18-30-14-12-13-15-31(30)43-20-28)37(26(5)35(46)27(6)39(48)53-33)54-40-36(47)32(44(9)10)16-24(3)52-40/h12-15,17-18,20,23-27,32-33,35-38,40,46-47,49H,11,16,19,21-22H2,1-10H3/b29-17-/t23-,24-,25+,26+,27-,32+,33-,35+,36-,37-,38-,40+,41-,42-/m1/s1
• InChIKey: MZTAZZVFEWBXLC-QHZKDAPQSA-N
• XLogP: 4.55
• TPSA: 157.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione?

The IUPAC name of (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione (CID 10485241) is (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione.

What is the SMILES notation for (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione?

The canonical SMILES for (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione 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@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C(=C/c3cnc4ccccc4c3)CO2)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione?

The InChIKey is MZTAZZVFEWBXLC-QHZKDAPQSA-N. The full InChI is InChI=1S/C42H62N2O10/c1-11-33-42(8,49)38-25(4)34(45)23(2)19-41(7,51-22-29(21-50-38)17-28-18-30-14-12-13-15-31(30)43-20-28)37(26(5)35(46)27(6)39(48)53-33)54-40-36(47)32(44(9)10)16-24(3)52-40/h12-15,17-18,20,23-27,32-33,35-38,40,46-47,49H,11,16,19,21-22H2,1-10H3/b29-17-/t23-,24-,25+,26+,27-,32+,33-,35+,36-,37-,38-,40+,41-,42-/m1/s1.

What are the key properties of (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione?

(1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione has a molecular weight of 754.96 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,6R,7S,8S,9R,10R,13Z,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-(quinolin-3-ylmethylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,17-dione is sourced from PubChem (CID 10485241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).