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

C33H58N6O9 — CID 140702938

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

(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140702938) has the molecular formula C33H58N6O9 and a molecular weight of 682.86 g/mol. Its IUPAC name is (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140702938
• Molecular Formula: C33H58N6O9
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.43
• IUPAC Name: (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)CC(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C33H58N6O9/c1-10-25-33(6)29(39(31(43)48-33)14-12-11-13-36-37-34)22(4)35-19-20(2)18-32(5,44-9)26(16-23(40)17-27(41)46-25)47-30-28(42)24(38(7)8)15-21(3)45-30/h20-22,24-26,28-30,35,42H,10-19H2,1-9H3/t20-,21?,22-,24?,25-,26-,28?,29-,30+,32-,33-/m1/s1
• InChIKey: WIKOIQRDGQSBLQ-VOYSFRLPSA-N
• XLogP: 3.56
• TPSA: 184.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	3.56
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,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140702938) is (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

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

The canonical SMILES for (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)CC(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

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

The InChIKey is WIKOIQRDGQSBLQ-VOYSFRLPSA-N. The full InChI is InChI=1S/C33H58N6O9/c1-10-25-33(6)29(39(31(43)48-33)14-12-11-13-36-37-34)22(4)35-19-20(2)18-32(5,44-9)26(16-23(40)17-27(41)46-25)47-30-28(42)24(38(7)8)15-21(3)45-30/h20-22,24-26,28-30,35,42H,10-19H2,1-9H3/t20-,21?,22-,24?,25-,26-,28?,29-,30+,32-,33-/m1/s1.

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

(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 682.86 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,9,11,14-tetramethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140702938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).