(3R,4S,6R)-2-(hydroxymethyl)-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

C39H62N4O7 — CID 121370111

About (3R,4S,6R)-2-(hydroxymethyl)-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,4S,6R)-2-(hydroxymethyl)-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 121370111) has the molecular formula C39H62N4O7 and a molecular weight of 698.95 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-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,4S,6R)-2-(hydroxymethyl)-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: 121370111
• Molecular Formula: C39H62N4O7
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.46
• IUPAC Name: (3R,4S,6R)-2-(hydroxymethyl)-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(CO)[C@H](O)[C@H](O)C7O)nn6)CC[C@]5(C)C4CC[C@]3(C)C12
• InChI: InChI=1S/C39H62N4O7/c1-22-6-9-30-23(2)33-31(43(30)18-22)17-29-27-8-7-24-16-26(10-12-38(24,3)28(27)11-13-39(29,33)4)48-15-5-14-42-19-25(40-41-42)21-49-37-36(47)35(46)34(45)32(20-44)50-37/h7,19,22-23,26-37,44-47H,5-6,8-18,20-21H2,1-4H3/t22-,23?,26-,27?,28?,29?,30?,31?,32?,33?,34-,35-,36?,37+,38-,39-/m0/s1
• InChIKey: JZCUUBCBXPXGMV-IBURBKGWSA-N
• XLogP: 3.68
• TPSA: 142.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,4S,6R)-2-(hydroxymethyl)-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,4S,6R)-2-(hydroxymethyl)-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 121370111) is (3R,4S,6R)-2-(hydroxymethyl)-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,4S,6R)-2-(hydroxymethyl)-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,4S,6R)-2-(hydroxymethyl)-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(CO)[C@H](O)[C@H](O)C7O)nn6)CC[C@]5(C)C4CC[C@]3(C)C12.

What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-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 JZCUUBCBXPXGMV-IBURBKGWSA-N. The full InChI is InChI=1S/C39H62N4O7/c1-22-6-9-30-23(2)33-31(43(30)18-22)17-29-27-8-7-24-16-26(10-12-38(24,3)28(27)11-13-39(29,33)4)48-15-5-14-42-19-25(40-41-42)21-49-37-36(47)35(46)34(45)32(20-44)50-37/h7,19,22-23,26-37,44-47H,5-6,8-18,20-21H2,1-4H3/t22-,23?,26-,27?,28?,29?,30?,31?,32?,33?,34-,35-,36?,37+,38-,39-/m0/s1.

What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-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,4S,6R)-2-(hydroxymethyl)-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 698.95 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-2-(hydroxymethyl)-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 121370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).