(1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C45H70FN5O10 — CID 23004287

About (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 23004287) has the molecular formula C45H70FN5O10 and a molecular weight of 860.08 g/mol. Its IUPAC name is (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 23004287
• Molecular Formula: C45H70FN5O10
• Molecular Weight: 860.08 g/mol
• Exact Mass: 859.51
• IUPAC Name: (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CCN(CCCc1ccnc2cc(OC)ccc12)N1C(=O)O[C@]2(C)[C@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(N)[C@@H](C)[C@@H]12
• InChI: InChI=1S/C45H70FN5O10/c1-14-50(21-15-16-30-19-20-48-33-23-31(56-12)17-18-32(30)33)51-37-27(4)35(47)25(2)24-43(7,57-13)39(60-40-36(52)34(49(10)11)22-26(3)58-40)28(5)38(53)44(8,46)41(54)59-29(6)45(37,9)61-42(51)55/h17-20,23,25-29,34-37,39-40,52H,14-16,21-22,24,47H2,1-13H3/t25-,26-,27-,28+,29+,34+,35?,36-,37-,39-,40+,43+,44?,45-/m1/s1
• InChIKey: QVJAKPNSOUWBTE-PIEOTJQCSA-N
• XLogP: 5.08
• TPSA: 175.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.08
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 23004287) is (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CCN(CCCc1ccnc2cc(OC)ccc12)N1C(=O)O[C@]2(C)[C@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(N)[C@@H](C)[C@@H]12.

What is the InChIKey of (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is QVJAKPNSOUWBTE-PIEOTJQCSA-N. The full InChI is InChI=1S/C45H70FN5O10/c1-14-50(21-15-16-30-19-20-48-33-23-31(56-12)17-18-32(30)33)51-37-27(4)35(47)25(2)24-43(7,57-13)39(60-40-36(52)34(49(10)11)22-26(3)58-40)28(5)38(53)44(8,46)41(54)59-29(6)45(37,9)61-42(51)55/h17-20,23,25-29,34-37,39-40,52H,14-16,21-22,24,47H2,1-13H3/t25-,26-,27-,28+,29+,34+,35?,36-,37-,39-,40+,43+,44?,45-/m1/s1.

What are the key properties of (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 860.08 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 23004287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).