[(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

C26H35Cl2NO6 — CID 171356227

IUPAC[(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
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=O)c1ccccc1N(CCCl)CCCl
InChIInChI=1S/C26H35Cl2NO6/c1-17-8-9-21-24(2,32-23-26(21)19(17)10-11-25(3,33-23)34-35-26)16-31-22(30)18-6-4-5-7-20(18)29(14-12-27)15-13-28/h4-7,17,19,21,23H,8-16H2,1-3H3/t17-,19+,21+,23-,24-,25-,26-/m1/s1
InChIKeyVQMLFDYHOSSHEC-FGKHKROTSA-N
MW528.47 g/mol
LogP5.13
Rot. Bonds8

About [(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

[(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 (PubChem CID 171356227) has the molecular formula C26H35Cl2NO6 and a molecular weight of 528.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171356227
Molecular FormulaC26H35Cl2NO6
Molecular Weight528.47 g/mol
Exact Mass527.18
IUPAC Name[(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
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=O)c1ccccc1N(CCCl)CCCl
InChIInChI=1S/C26H35Cl2NO6/c1-17-8-9-21-24(2,32-23-26(21)19(17)10-11-25(3,33-23)34-35-26)16-31-22(30)18-6-4-5-7-20(18)29(14-12-27)15-13-28/h4-7,17,19,21,23H,8-16H2,1-3H3/t17-,19+,21+,23-,24-,25-,26-/m1/s1
InChIKeyVQMLFDYHOSSHEC-FGKHKROTSA-N
XLogP5.13
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.13
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,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 with MolForge

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Related Compounds

[(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
[(1S,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 benzenesulfonate
CID 73348184
O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
CID 10409843
(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-10-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10370323
methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate
CID 73389561
1-phenyl-2-[(1R,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]ethanone
CID 11079571
(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 44576376
[(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
(4S,5R,8R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 90739707
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
2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
CID 101041697

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=O)c1ccccc1N(CCCl)CCCl.
What is the InChIKey of [(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?
The InChIKey is VQMLFDYHOSSHEC-FGKHKROTSA-N. The full InChI is InChI=1S/C26H35Cl2NO6/c1-17-8-9-21-24(2,32-23-26(21)19(17)10-11-25(3,33-23)34-35-26)16-31-22(30)18-6-4-5-7-20(18)29(14-12-27)15-13-28/h4-7,17,19,21,23H,8-16H2,1-3H3/t17-,19+,21+,23-,24-,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 528.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171356227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).