(1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C45H59N5O10 — CID 11622006

About (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11622006) has the molecular formula C45H59N5O10 and a molecular weight of 829.99 g/mol. Its IUPAC name is (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 11622006
• Molecular Formula: C45H59N5O10
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.43
• IUPAC Name: (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3ccc4ccccc4n3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)N[C@@]21C
• InChI: InChI=1S/C45H59N5O10/c1-11-35-45(8)39(47-43(55)48-45)26(4)36(51)24(2)23-44(7,56-20-14-16-30-22-33(49-60-30)32-19-18-29-15-12-13-17-31(29)46-32)40(27(5)37(52)28(6)41(54)58-35)59-42-38(53)34(50(9)10)21-25(3)57-42/h12-13,15,17-19,22,24-28,34-35,38-40,42,53H,11,20-21,23H2,1-10H3,(H2,47,48,55)/t24-,25-,26+,27+,28-,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1
• InChIKey: ZGNVPEMBGXKLRJ-ATCNQISISA-N
• XLogP: 4.68
• TPSA: 191.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11622006) is (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3ccc4ccccc4n3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)N[C@@]21C.

What is the InChIKey of (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is ZGNVPEMBGXKLRJ-ATCNQISISA-N. The full InChI is InChI=1S/C45H59N5O10/c1-11-35-45(8)39(47-43(55)48-45)26(4)36(51)24(2)23-44(7,56-20-14-16-30-22-33(49-60-30)32-19-18-29-15-12-13-17-31(29)46-32)40(27(5)37(52)28(6)41(54)58-35)59-42-38(53)34(50(9)10)21-25(3)57-42/h12-13,15,17-19,22,24-28,34-35,38-40,42,53H,11,20-21,23H2,1-10H3,(H2,47,48,55)/t24-,25-,26+,27+,28-,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1.

What are the key properties of (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 829.99 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,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-9-[3-(3-quinolin-2-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11622006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).