6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane

C31H53NO7 — CID 157344524

IUPAC6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane
SMILESCC.CC(C)C(=O)CCCCCO[C@@H]1C(CO)C[C@H](OCCCCCC(=O)N(C)c2ccccc2)[C@@H](O)C1O
InChIInChI=1S/C29H47NO7.C2H6/c1-21(2)24(32)15-9-5-12-18-37-29-22(20-31)19-25(27(34)28(29)35)36-17-11-6-10-16-26(33)30(3)23-13-7-4-8-14-23;1-2/h4,7-8,13-14,21-22,25,27-29,31,34-35H,5-6,9-12,15-20H2,1-3H3;1-2H3/t22?,25-,27+,28?,29+;/m0./s1
InChIKeyBGUIXBXYNAIDPK-OJBBGXJOSA-N
MW551.77 g/mol
LogP4.53
Rot. Bonds17

About 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane

6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane (PubChem CID 157344524) has the molecular formula C31H53NO7 and a molecular weight of 551.77 g/mol. Its IUPAC name is 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane.

Molecular Properties

Compound Name6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane
PubChem CID157344524
Molecular FormulaC31H53NO7
Molecular Weight551.77 g/mol
Exact Mass551.38
IUPAC Name6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane
SMILESCC.CC(C)C(=O)CCCCCO[C@@H]1C(CO)C[C@H](OCCCCCC(=O)N(C)c2ccccc2)[C@@H](O)C1O
InChIInChI=1S/C29H47NO7.C2H6/c1-21(2)24(32)15-9-5-12-18-37-29-22(20-31)19-25(27(34)28(29)35)36-17-11-6-10-16-26(33)30(3)23-13-7-4-8-14-23;1-2/h4,7-8,13-14,21-22,25,27-29,31,34-35H,5-6,9-12,15-20H2,1-3H3;1-2H3/t22?,25-,27+,28?,29+;/m0./s1
InChIKeyBGUIXBXYNAIDPK-OJBBGXJOSA-N
XLogP4.53
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 54.53
H-Bond Donors ≤ 53
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 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane?
The IUPAC name of 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane (CID 157344524) is 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane.
What is the SMILES notation for 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane?
The canonical SMILES for 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane is CC.CC(C)C(=O)CCCCCO[C@@H]1C(CO)C[C@H](OCCCCCC(=O)N(C)c2ccccc2)[C@@H](O)C1O.
What is the InChIKey of 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane?
The InChIKey is BGUIXBXYNAIDPK-OJBBGXJOSA-N. The full InChI is InChI=1S/C29H47NO7.C2H6/c1-21(2)24(32)15-9-5-12-18-37-29-22(20-31)19-25(27(34)28(29)35)36-17-11-6-10-16-26(33)30(3)23-13-7-4-8-14-23;1-2/h4,7-8,13-14,21-22,25,27-29,31,34-35H,5-6,9-12,15-20H2,1-3H3;1-2H3/t22?,25-,27+,28?,29+;/m0./s1.
What are the key properties of 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane?
6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane has a molecular weight of 551.77 g/mol, XLogP of 4.53, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,4R)-2,3-dihydroxy-5-(hydroxymethyl)-4-(7-methyl-6-oxooctoxy)cyclohexyl]oxy-N-methyl-N-phenylhexanamide;ethane is sourced from PubChem (CID 157344524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).