[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate

C26H35Cl2NO6 — CID 171352048

IUPAC[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)c3ccccc3N(CCCl)CCCl)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C26H35Cl2NO6/c1-16-8-9-20-17(2)23(32-24-26(20)19(16)10-11-25(3,33-24)34-35-26)31-22(30)18-6-4-5-7-21(18)29(14-12-27)15-13-28/h4-7,16-17,19-20,23-24H,8-15H2,1-3H3/t16-,17-,19+,20+,23?,24-,25-,26-/m1/s1
InChIKeyAZZLPCVVCDVRAR-NUXBEHBYSA-N
MW528.47 g/mol
LogP5.34
Rot. Bonds7

About [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate

[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate (PubChem CID 171352048) has the molecular formula C26H35Cl2NO6 and a molecular weight of 528.47 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate.

Molecular Properties

Compound Name[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate
PubChem CID171352048
Molecular FormulaC26H35Cl2NO6
Molecular Weight528.47 g/mol
Exact Mass527.18
IUPAC Name[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)c3ccccc3N(CCCl)CCCl)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C26H35Cl2NO6/c1-16-8-9-20-17(2)23(32-24-26(20)19(16)10-11-25(3,33-24)34-35-26)31-22(30)18-6-4-5-7-21(18)29(14-12-27)15-13-28/h4-7,16-17,19-20,23-24H,8-15H2,1-3H3/t16-,17-,19+,20+,23?,24-,25-,26-/m1/s1
InChIKeyAZZLPCVVCDVRAR-NUXBEHBYSA-N
XLogP5.34
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate with MolForge

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Related Compounds

[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate
CID 125113605
[(1R,4S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl 2-[bis(2-chloroethyl)amino]benzoate
CID 171356227
[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate
CID 11812215
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-phenylpropanoate
CID 127034124
[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
CID 130279187
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate
CID 124912036
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-phenylbutanoate
CID 171352261
4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxymethyl]benzoic acid
CID 539547
4-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 54374487
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate?
The IUPAC name of [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate (CID 171352048) is [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate.
What is the SMILES notation for [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate?
The canonical SMILES for [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate is C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)c3ccccc3N(CCCl)CCCl)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate?
The InChIKey is AZZLPCVVCDVRAR-NUXBEHBYSA-N. The full InChI is InChI=1S/C26H35Cl2NO6/c1-16-8-9-20-17(2)23(32-24-26(20)19(16)10-11-25(3,33-24)34-35-26)31-22(30)18-6-4-5-7-21(18)29(14-12-27)15-13-28/h4-7,16-17,19-20,23-24H,8-15H2,1-3H3/t16-,17-,19+,20+,23?,24-,25-,26-/m1/s1.
What are the key properties of [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate?
[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate has a molecular weight of 528.47 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate is sourced from PubChem (CID 171352048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).