N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide

C43H61FN4O11 — CID 58974291

About N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide

N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide (PubChem CID 58974291) has the molecular formula C43H61FN4O11 and a molecular weight of 828.98 g/mol. Its IUPAC name is N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide
• PubChem CID: 58974291
• Molecular Formula: C43H61FN4O11
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.43
• IUPAC Name: N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CCNC(=O)CCc2ccnc3ccccc23)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)C1O
• InChI: InChI=1S/C43H61FN4O11/c1-23-22-41(5,55-10)37(58-38-34(51)30(48(8)9)21-24(2)56-38)26(4)36(52)42(6,44)39(53)57-31(43(7)35(25(3)33(23)50)47-40(54)59-43)18-20-46-32(49)16-15-27-17-19-45-29-14-12-11-13-28(27)29/h11-14,17,19,23-26,30-31,34-35,37-38,51H,15-16,18,20-22H2,1-10H3,(H,46,49)(H,47,54)/t23-,24?,25+,26+,30?,31-,34?,35-,37-,38?,41-,42+,43-/m1/s1
• InChIKey: JIEXEBLQNQGGIE-RXEPFNTHSA-N
• XLogP: 3.85
• TPSA: 191.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
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 N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide?

The IUPAC name of N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide (CID 58974291) is N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide.

What is the SMILES notation for N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide?

The canonical SMILES for N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CCNC(=O)CCc2ccnc3ccccc23)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)C1O.

What is the InChIKey of N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide?

The InChIKey is JIEXEBLQNQGGIE-RXEPFNTHSA-N. The full InChI is InChI=1S/C43H61FN4O11/c1-23-22-41(5,55-10)37(58-38-34(51)30(48(8)9)21-24(2)56-38)26(4)36(52)42(6,44)39(53)57-31(43(7)35(25(3)33(23)50)47-40(54)59-43)18-20-46-32(49)16-15-27-17-19-45-29-14-12-11-13-28(27)29/h11-14,17,19,23-26,30-31,34-35,37-38,51H,15-16,18,20-22H2,1-10H3,(H,46,49)(H,47,54)/t23-,24?,25+,26+,30?,31-,34?,35-,37-,38?,41-,42+,43-/m1/s1.

What are the key properties of N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide?

N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide has a molecular weight of 828.98 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-3-quinolin-4-ylpropanamide is sourced from PubChem (CID 58974291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).