(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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

C41H67FN4O9 — CID 10234279

About (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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 10234279) has the molecular formula C41H67FN4O9 and a molecular weight of 779.00 g/mol. Its IUPAC name is (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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: 10234279
• Molecular Formula: C41H67FN4O9
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.49
• IUPAC Name: (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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(CCCc1ccccc1)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/C41H67FN4O9/c1-13-45(21-17-20-29-18-15-14-16-19-29)46-33-26(4)31(43)24(2)23-39(7,51-12)35(54-36-32(47)30(44(10)11)22-25(3)52-36)27(5)34(48)40(8,42)37(49)53-28(6)41(33,9)55-38(46)50/h14-16,18-19,24-28,30-33,35-36,47H,13,17,20-23,43H2,1-12H3/t24-,25-,26+,27+,28-,30+,31?,32-,33-,35-,36+,39+,40?,41-/m1/s1
• InChIKey: LZSMKCRQMAUQPT-VQIKKOPMSA-N
• XLogP: 4.52
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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 10234279) is (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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(CCCc1ccccc1)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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 LZSMKCRQMAUQPT-VQIKKOPMSA-N. The full InChI is InChI=1S/C41H67FN4O9/c1-13-45(21-17-20-29-18-15-14-16-19-29)46-33-26(4)31(43)24(2)23-39(7,51-12)35(54-36-32(47)30(44(10)11)22-25(3)52-36)27(5)34(48)40(8,42)37(49)53-28(6)41(33,9)55-38(46)50/h14-16,18-19,24-28,30-33,35-36,47H,13,17,20-23,43H2,1-12H3/t24-,25-,26+,27+,28-,30+,31?,32-,33-,35-,36+,39+,40?,41-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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 779.00 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)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 10234279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).