(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

C47H60N4O6 — CID 52937003

IUPAC(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESOCCCCCCCCCCn1cc(CN[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIInChI=1S/C47H60N4O6/c52-30-20-6-4-2-1-3-5-19-29-51-32-41(49-50-51)31-48-42-43(53)45(55-34-38-23-13-8-14-24-38)47(57-36-40-27-17-10-18-28-40)46(56-35-39-25-15-9-16-26-39)44(42)54-33-37-21-11-7-12-22-37/h7-18,21-28,32,42-48,52-53H,1-6,19-20,29-31,33-36H2/t42-,43-,44+,45+,46-,47-/m1/s1
InChIKeyKAGDROFULSESLC-VRIPJMLGSA-N
MW777.02 g/mol
LogP7.57
Rot. Bonds25

About (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 52937003) has the molecular formula C47H60N4O6 and a molecular weight of 777.02 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
PubChem CID52937003
Molecular FormulaC47H60N4O6
Molecular Weight777.02 g/mol
Exact Mass776.45
IUPAC Name(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESOCCCCCCCCCCn1cc(CN[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIInChI=1S/C47H60N4O6/c52-30-20-6-4-2-1-3-5-19-29-51-32-41(49-50-51)31-48-42-43(53)45(55-34-38-23-13-8-14-24-38)47(57-36-40-27-17-10-18-28-40)46(56-35-39-25-15-9-16-26-39)44(42)54-33-37-21-11-7-12-22-37/h7-18,21-28,32,42-48,52-53H,1-6,19-20,29-31,33-36H2/t42-,43-,44+,45+,46-,47-/m1/s1
InChIKeyKAGDROFULSESLC-VRIPJMLGSA-N
XLogP7.57
TPSA120.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (CID 52937003) is (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is OCCCCCCCCCCn1cc(CN[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1.
What is the InChIKey of (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is KAGDROFULSESLC-VRIPJMLGSA-N. The full InChI is InChI=1S/C47H60N4O6/c52-30-20-6-4-2-1-3-5-19-29-51-32-41(49-50-51)31-48-42-43(53)45(55-34-38-23-13-8-14-24-38)47(57-36-40-27-17-10-18-28-40)46(56-35-39-25-15-9-16-26-39)44(42)54-33-37-21-11-7-12-22-37/h7-18,21-28,32,42-48,52-53H,1-6,19-20,29-31,33-36H2/t42-,43-,44+,45+,46-,47-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 777.02 g/mol, XLogP of 7.57, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 52937003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).