(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H62N4O10 — CID 140815553

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 140815553) has the molecular formula C43H62N4O10 and a molecular weight of 794.99 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 140815553
• Molecular Formula: C43H62N4O10
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.45
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccnc4ccccc34)C(=O)O[C@]12C
• InChI: InChI=1S/C43H62N4O10/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40/h13-19,21,24-28,32-33,36-38,40,45,50H,12,20,22-23H2,1-11H3/b16-15+/t24-,25?,26+,27+,28-,32?,33-,36?,37-,38-,40+,42-,43-/m1/s1
• InChIKey: VOEHKWASQJDWNT-LPFTXSFVSA-N
• XLogP: 4.96
• TPSA: 166.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	4.96
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 (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 140815553) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccnc4ccccc34)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is VOEHKWASQJDWNT-LPFTXSFVSA-N. The full InChI is InChI=1S/C43H62N4O10/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40/h13-19,21,24-28,32-33,36-38,40,45,50H,12,20,22-23H2,1-11H3/b16-15+/t24-,25?,26+,27+,28-,32?,33-,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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 794.99 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-4-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 140815553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).