[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate

C26H41NO7 — CID 126505015

IUPAC[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate
SMILESCC1CCC2C(C)[C@H](OC(=O)CCC(=O)NCC3CCCCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C26H41NO7/c1-16-9-10-20-17(2)23(31-24-26(20)19(16)13-14-25(3,32-24)33-34-26)30-22(29)12-11-21(28)27-15-18-7-5-4-6-8-18/h16-20,23-24H,4-15H2,1-3H3,(H,27,28)/t16?,17?,19?,20?,23-,24-,25-,26-/m1/s1
InChIKeyYTHIOLCNKYTWGD-CCTNANFVSA-N
MW479.61 g/mol
LogP4.21
Rot. Bonds6

About [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate

[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate (PubChem CID 126505015) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate
PubChem CID126505015
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC Name[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate
SMILESCC1CCC2C(C)[C@H](OC(=O)CCC(=O)NCC3CCCCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C26H41NO7/c1-16-9-10-20-17(2)23(31-24-26(20)19(16)13-14-25(3,32-24)33-34-26)30-22(29)12-11-21(28)27-15-18-7-5-4-6-8-18/h16-20,23-24H,4-15H2,1-3H3,(H,27,28)/t16?,17?,19?,20?,23-,24-,25-,26-/m1/s1
InChIKeyYTHIOLCNKYTWGD-CCTNANFVSA-N
XLogP4.21
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate?
The IUPAC name of [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate (CID 126505015) is [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate.
What is the SMILES notation for [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate?
The canonical SMILES for [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate is CC1CCC2C(C)[C@H](OC(=O)CCC(=O)NCC3CCCCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate?
The InChIKey is YTHIOLCNKYTWGD-CCTNANFVSA-N. The full InChI is InChI=1S/C26H41NO7/c1-16-9-10-20-17(2)23(31-24-26(20)19(16)13-14-25(3,32-24)33-34-26)30-22(29)12-11-21(28)27-15-18-7-5-4-6-8-18/h16-20,23-24H,4-15H2,1-3H3,(H,27,28)/t16?,17?,19?,20?,23-,24-,25-,26-/m1/s1.
What are the key properties of [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate?
[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate has a molecular weight of 479.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(cyclohexylmethylamino)-4-oxobutanoate is sourced from PubChem (CID 126505015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).