(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C36H63N5O9 — CID 158060672

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

(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 158060672) has the molecular formula C36H63N5O9 and a molecular weight of 709.93 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 158060672
• Molecular Formula: C36H63N5O9
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.46
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C36H63N5O9/c1-13-27-36(9)30(41(34(45)50-36)17-15-14-16-38-39-37)23(5)28(42)20(2)19-35(8,46-12)31(24(6)29(43)25(7)32(44)48-27)49-33-22(4)26(40(10)11)18-21(3)47-33/h20-27,29-31,33,43H,13-19H2,1-12H3/t20-,21-,22?,23+,24+,25-,26+,27-,29+,30-,31-,33?,35+,36-/m1/s1
• InChIKey: LPVOGVWHGGTHJG-QFLRWNIRSA-N
• XLogP: 5.35
• TPSA: 172.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 158060672) is (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

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

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

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

The InChIKey is LPVOGVWHGGTHJG-QFLRWNIRSA-N. The full InChI is InChI=1S/C36H63N5O9/c1-13-27-36(9)30(41(34(45)50-36)17-15-14-16-38-39-37)23(5)28(42)20(2)19-35(8,46-12)31(24(6)29(43)25(7)32(44)48-27)49-33-22(4)26(40(10)11)18-21(3)47-33/h20-27,29-31,33,43H,13-19H2,1-12H3/t20-,21-,22?,23+,24+,25-,26+,27-,29+,30-,31-,33?,35+,36-/m1/s1.

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

(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 709.93 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 158060672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).