(1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C35H60F2N6O9 — CID 140928694

About (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140928694) has the molecular formula C35H60F2N6O9 and a molecular weight of 746.89 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140928694
• Molecular Formula: C35H60F2N6O9
• Molecular Weight: 746.89 g/mol
• Exact Mass: 746.44
• IUPAC Name: (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)CC(C)(F)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C35H60F2N6O9/c1-12-24-35(8)26(43(31(47)52-35)16-14-13-15-40-41-38)22(4)39-19-32(5,36)18-33(6,48-11)28(21(3)27(45)34(7,37)30(46)50-24)51-29-25(44)23(42(9)10)17-20(2)49-29/h20-26,28-29,39,44H,12-19H2,1-11H3/t20-,21+,22-,23?,24-,25-,26-,28-,29+,32?,33-,34?,35-/m1/s1
• InChIKey: IUNJPWPURIZLCD-QOKIUKTRSA-N
• XLogP: 4.24
• TPSA: 184.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.89
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140928694) is (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)CC(C)(F)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is IUNJPWPURIZLCD-QOKIUKTRSA-N. The full InChI is InChI=1S/C35H60F2N6O9/c1-12-24-35(8)26(43(31(47)52-35)16-14-13-15-40-41-38)22(4)39-19-32(5,36)18-33(6,48-11)28(21(3)27(45)34(7,37)30(46)50-24)51-29-25(44)23(42(9)10)17-20(2)49-29/h20-26,28-29,39,44H,12-19H2,1-11H3/t20-,21+,22-,23?,24-,25-,26-,28-,29+,32?,33-,34?,35-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,7R,8R,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 746.89 g/mol, XLogP of 4.24, 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,9R,14R,15R)-16-(4-azidobutyl)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,11-difluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140928694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).