(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol

C38H65NO6 — CID 45378462

IUPAC(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)N1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H65NO6/c40-23-33-35(42)36(43)34(41)32(7-3-1-5-9-44-24-37-17-26-11-27(18-37)13-28(12-26)19-37)39(33)8-4-2-6-10-45-25-38-20-29-14-30(21-38)16-31(15-29)22-38/h26-36,40-43H,1-25H2/t26?,27?,28?,29?,30?,31?,32-,33+,34-,35+,36+,37?,38?/m0/s1
InChIKeyRMRJNSFQERLLDU-IJPSMYRMSA-N
MW631.94 g/mol
LogP5.31
Rot. Bonds17

About (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 45378462) has the molecular formula C38H65NO6 and a molecular weight of 631.94 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID45378462
Molecular FormulaC38H65NO6
Molecular Weight631.94 g/mol
Exact Mass631.48
IUPAC Name(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)N1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H65NO6/c40-23-33-35(42)36(43)34(41)32(7-3-1-5-9-44-24-37-17-26-11-27(18-37)13-28(12-26)19-37)39(33)8-4-2-6-10-45-25-38-20-29-14-30(21-38)16-31(15-29)22-38/h26-36,40-43H,1-25H2/t26?,27?,28?,29?,30?,31?,32-,33+,34-,35+,36+,37?,38?/m0/s1
InChIKeyRMRJNSFQERLLDU-IJPSMYRMSA-N
XLogP5.31
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.94
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol (CID 45378462) is (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)N1CCCCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is RMRJNSFQERLLDU-IJPSMYRMSA-N. The full InChI is InChI=1S/C38H65NO6/c40-23-33-35(42)36(43)34(41)32(7-3-1-5-9-44-24-37-17-26-11-27(18-37)13-28(12-26)19-37)39(33)8-4-2-6-10-45-25-38-20-29-14-30(21-38)16-31(15-29)22-38/h26-36,40-43H,1-25H2/t26?,27?,28?,29?,30?,31?,32-,33+,34-,35+,36+,37?,38?/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 631.94 g/mol, XLogP of 5.31, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-1,2-bis[5-(1-adamantylmethoxy)pentyl]-6-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 45378462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).