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

C34H59N5O9 — CID 157326668

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

(1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 157326668) has the molecular formula C34H59N5O9 and a molecular weight of 681.87 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 157326668
• Molecular Formula: C34H59N5O9
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.43
• IUPAC Name: (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)CCC[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C34H59N5O9/c1-11-25-34(7)28(39(32(43)48-34)18-13-12-17-36-37-35)20(2)15-14-16-33(6,44-10)29(22(4)26(40)23(5)30(42)46-25)47-31-27(41)24(38(8)9)19-21(3)45-31/h20-25,27-29,31,41H,11-19H2,1-10H3/t20-,21?,22-,23+,24?,25+,27?,28+,29+,31-,33+,34+/m0/s1
• InChIKey: ZXBQHHOOJMYJAV-YKBOUKPXSA-N
• XLogP: 4.86
• TPSA: 172.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	4.86
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 157326668) is (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

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

The canonical SMILES for (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)CCC[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

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

The InChIKey is ZXBQHHOOJMYJAV-YKBOUKPXSA-N. The full InChI is InChI=1S/C34H59N5O9/c1-11-25-34(7)28(39(32(43)48-34)18-13-12-17-36-37-35)20(2)15-14-16-33(6,44-10)29(22(4)26(40)23(5)30(42)46-25)47-31-27(41)24(38(8)9)19-21(3)45-31/h20-25,27-29,31,41H,11-19H2,1-10H3/t20-,21?,22-,23+,24?,25+,27?,28+,29+,31-,33+,34+/m0/s1.

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

(1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 681.87 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 157326668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).