(3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

C39H62N4O6 — CID 121370112

About (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

(3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 121370112) has the molecular formula C39H62N4O6 and a molecular weight of 682.95 g/mol. Its IUPAC name is (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 121370112
• Molecular Formula: C39H62N4O6
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.47
• IUPAC Name: (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
• SMILES: CC1C2CC[C@H](C)CN2C2CC3C4CC=C5C[C@@H](OCCCn6cc(CO[C@@H]7OC(C)[C@H](O)C(O)[C@@H]7O)nn6)CC[C@]5(C)C4CC[C@]3(C)C12
• InChI: InChI=1S/C39H62N4O6/c1-22-7-10-31-23(2)33-32(43(31)19-22)18-30-28-9-8-25-17-27(11-13-38(25,4)29(28)12-14-39(30,33)5)47-16-6-15-42-20-26(40-41-42)21-48-37-36(46)35(45)34(44)24(3)49-37/h8,20,22-24,27-37,44-46H,6-7,9-19,21H2,1-5H3/t22-,23?,24?,27-,28?,29?,30?,31?,32?,33?,34-,35?,36-,37+,38-,39-/m0/s1
• InChIKey: XSWQLMOXMQYNLK-QQHMYJMXSA-N
• XLogP: 4.71
• TPSA: 122.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 121370112) is (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is CC1C2CC[C@H](C)CN2C2CC3C4CC=C5C[C@@H](OCCCn6cc(CO[C@@H]7OC(C)[C@H](O)C(O)[C@@H]7O)nn6)CC[C@]5(C)C4CC[C@]3(C)C12.

What is the InChIKey of (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is XSWQLMOXMQYNLK-QQHMYJMXSA-N. The full InChI is InChI=1S/C39H62N4O6/c1-22-7-10-31-23(2)33-32(43(31)19-22)18-30-28-9-8-25-17-27(11-13-38(25,4)29(28)12-14-39(30,33)5)47-16-6-15-42-20-26(40-41-42)21-48-37-36(46)35(45)34(44)24(3)49-37/h8,20,22-24,27-37,44-46H,6-7,9-19,21H2,1-5H3/t22-,23?,24?,27-,28?,29?,30?,31?,32?,33?,34-,35?,36-,37+,38-,39-/m0/s1.

What are the key properties of (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

(3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 682.95 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R)-2-methyl-6-[[1-[3-[[(7S,10R,14S,16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]propyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 121370112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).