[(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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

C28H39Cl2NO6 — CID 171352941

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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCc3ccc(N(CCCl)CCCl)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C28H39Cl2NO6/c1-18-4-10-23-19(2)25(34-26-28(23)22(18)12-13-27(3,35-26)36-37-28)33-24(32)11-7-20-5-8-21(9-6-20)31(16-14-29)17-15-30/h5-6,8-9,18-19,22-23,25-26H,4,7,10-17H2,1-3H3/t18-,19-,22+,23+,25?,26-,27-,28-/m1/s1
InChIKeyRYCQUSJAXWWSMD-CQLXOPROSA-N
MW556.53 g/mol
LogP5.65
Rot. Bonds9

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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

[(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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (PubChem CID 171352941) has the molecular formula C28H39Cl2NO6 and a molecular weight of 556.53 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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.

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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
PubChem CID171352941
Molecular FormulaC28H39Cl2NO6
Molecular Weight556.53 g/mol
Exact Mass555.22
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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCc3ccc(N(CCCl)CCCl)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C28H39Cl2NO6/c1-18-4-10-23-19(2)25(34-26-28(23)22(18)12-13-27(3,35-26)36-37-28)33-24(32)11-7-20-5-8-21(9-6-20)31(16-14-29)17-15-30/h5-6,8-9,18-19,22-23,25-26H,4,7,10-17H2,1-3H3/t18-,19-,22+,23+,25?,26-,27-,28-/m1/s1
InChIKeyRYCQUSJAXWWSMD-CQLXOPROSA-N
XLogP5.65
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
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,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
methyl 3-[4-[2-[[(1R,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]oxy]ethoxy]phenyl]propanoate
CID 150216261
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513
[(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-oxopentanoate
CID 58665197
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675
4-oxo-4-[[(1S,5R,9R,10S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 11520210
4-oxo-4-[[(13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 146160078

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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (CID 171352941) 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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.
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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCc3ccc(N(CCCl)CCCl)cc3)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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The InChIKey is RYCQUSJAXWWSMD-CQLXOPROSA-N. The full InChI is InChI=1S/C28H39Cl2NO6/c1-18-4-10-23-19(2)25(34-26-28(23)22(18)12-13-27(3,35-26)36-37-28)33-24(32)11-7-20-5-8-21(9-6-20)31(16-14-29)17-15-30/h5-6,8-9,18-19,22-23,25-26H,4,7,10-17H2,1-3H3/t18-,19-,22+,23+,25?,26-,27-,28-/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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
[(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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate has a molecular weight of 556.53 g/mol, XLogP of 5.65, 9 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] 3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is sourced from PubChem (CID 171352941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).