(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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H63N5O11 — CID 135936837

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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 135936837) has the molecular formula C43H63N5O11 and a molecular weight of 826.00 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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 135936837
• Molecular Formula: C43H63N5O11
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.45
• 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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C
• InChI: InChI=1S/C43H63N5O11/c1-12-32-43(8)37(48(41(54)59-43)27-19-47(20-27)21-28-31(49)18-45-29-14-13-15-44-33(28)29)24(4)34(50)22(2)17-42(7,55-11)38(25(5)35(51)26(6)39(53)57-32)58-40-36(52)30(46(9)10)16-23(3)56-40/h13-15,18,22-27,30,32,36-38,40,49,52H,12,16-17,19-21H2,1-11H3/t22-,23-,24+,25+,26-,30+,32-,36-,37-,38-,40+,42-,43-/m1/s1
• InChIKey: PHBRSMBCWZLOFO-PBSXUYDUSA-N
• XLogP: 3.72
• TPSA: 190.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 135936837) 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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C.

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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is PHBRSMBCWZLOFO-PBSXUYDUSA-N. The full InChI is InChI=1S/C43H63N5O11/c1-12-32-43(8)37(48(41(54)59-43)27-19-47(20-27)21-28-31(49)18-45-29-14-13-15-44-33(28)29)24(4)34(50)22(2)17-42(7,55-11)38(25(5)35(51)26(6)39(53)57-32)58-40-36(52)30(46(9)10)16-23(3)56-40/h13-15,18,22-27,30,32,36-38,40,49,52H,12,16-17,19-21H2,1-11H3/t22-,23-,24+,25+,26-,30+,32-,36-,37-,38-,40+,42-,43-/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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 826.00 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 15 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-15-[1-[(3-hydroxy-1,5-naphthyridin-4-yl)methyl]azetidin-3-yl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 135936837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).