(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol

C40H79NO5 — CID 16664887

IUPAC(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CNC2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO5/c1-4-6-8-10-12-14-16-18-20-22-24-28-32-44-38-37(42)36(34-41-35-30-26-27-31-35)46-40(43-3)39(38)45-33-29-25-23-21-19-17-15-13-11-9-7-5-2/h35-42H,4-34H2,1-3H3/t36-,37-,38+,39-,40+/m1/s1
InChIKeyAGNVWXRYNMFBTN-DTQLOPILSA-N
MW654.07 g/mol
LogP10.42
Rot. Bonds32

About (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol

(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol (PubChem CID 16664887) has the molecular formula C40H79NO5 and a molecular weight of 654.07 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
PubChem CID16664887
Molecular FormulaC40H79NO5
Molecular Weight654.07 g/mol
Exact Mass653.60
IUPAC Name(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CNC2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO5/c1-4-6-8-10-12-14-16-18-20-22-24-28-32-44-38-37(42)36(34-41-35-30-26-27-31-35)46-40(43-3)39(38)45-33-29-25-23-21-19-17-15-13-11-9-7-5-2/h35-42H,4-34H2,1-3H3/t36-,37-,38+,39-,40+/m1/s1
InChIKeyAGNVWXRYNMFBTN-DTQLOPILSA-N
XLogP10.42
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol (CID 16664887) is (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol is CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CNC2CCCC2)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
The InChIKey is AGNVWXRYNMFBTN-DTQLOPILSA-N. The full InChI is InChI=1S/C40H79NO5/c1-4-6-8-10-12-14-16-18-20-22-24-28-32-44-38-37(42)36(34-41-35-30-26-27-31-35)46-40(43-3)39(38)45-33-29-25-23-21-19-17-15-13-11-9-7-5-2/h35-42H,4-34H2,1-3H3/t36-,37-,38+,39-,40+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol has a molecular weight of 654.07 g/mol, XLogP of 10.42, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol is sourced from PubChem (CID 16664887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).