(2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone

C27H42N4O7 — CID 70961752

About (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone

(2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone (PubChem CID 70961752) has the molecular formula C27H42N4O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone.

Molecular Properties

• Compound Name: (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone
• PubChem CID: 70961752
• Molecular Formula: C27H42N4O7
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.31
• IUPAC Name: (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone
• SMILES: CO[C@@]1(C)C[C@@H](C)C(=O)C(C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)OC23C(C)C3OC(=O)C(C)C(=O)C(C)[C@H]1C
• InChI: InChI=1S/C27H42N4O7/c1-14-13-26(7,36-8)18(5)15(2)21(33)17(4)24(34)37-23-19(6)27(23)22(16(3)20(14)32)31(25(35)38-27)12-10-9-11-29-30-28/h14-19,22-23H,9-13H2,1-8H3/t14-,15?,16?,17?,18-,19?,22-,23?,26+,27?/m1/s1
• InChIKey: MLROMHLXUSBQCR-NJADZNSXSA-N
• XLogP: 4.33
• TPSA: 147.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone?

The IUPAC name of (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone (CID 70961752) is (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone.

What is the SMILES notation for (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone?

The canonical SMILES for (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone is CO[C@@]1(C)C[C@@H](C)C(=O)C(C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)OC23C(C)C3OC(=O)C(C)C(=O)C(C)[C@H]1C.

What is the InChIKey of (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone?

The InChIKey is MLROMHLXUSBQCR-NJADZNSXSA-N. The full InChI is InChI=1S/C27H42N4O7/c1-14-13-26(7,36-8)18(5)15(2)21(33)17(4)24(34)37-23-19(6)27(23)22(16(3)20(14)32)31(25(35)38-27)12-10-9-11-29-30-28/h14-19,22-23H,9-13H2,1-8H3/t14-,15?,16?,17?,18-,19?,22-,23?,26+,27?/m1/s1.

What are the key properties of (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone?

(2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone has a molecular weight of 534.65 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9R,10S,12R,15R)-16-(4-azidobutyl)-10-methoxy-2,6,8,9,10,12,14-heptamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone is sourced from PubChem (CID 70961752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).