(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

C32H44Cl2N2O9 — CID 123928863

IUPAC(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)OC1OC2OC3(C)CCC4CCCC(C1C)C42OO3
InChIInChI=1S/C32H44Cl2N2O9/c1-20-24-6-4-5-22-13-14-31(2)43-30(32(22,24)45-44-31)42-29(20)41-27(38)12-11-26(37)35-25(28(39)40-3)19-21-7-9-23(10-8-21)36(17-15-33)18-16-34/h7-10,20,22,24-25,29-30H,4-6,11-19H2,1-3H3,(H,35,37)
InChIKeyLPXMTMSUOOGYMF-UHFFFAOYSA-N
MW671.62 g/mol
LogP4.46
Rot. Bonds13

About (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 123928863) has the molecular formula C32H44Cl2N2O9 and a molecular weight of 671.62 g/mol. Its IUPAC name is (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID123928863
Molecular FormulaC32H44Cl2N2O9
Molecular Weight671.62 g/mol
Exact Mass670.24
IUPAC Name(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)OC1OC2OC3(C)CCC4CCCC(C1C)C42OO3
InChIInChI=1S/C32H44Cl2N2O9/c1-20-24-6-4-5-22-13-14-31(2)43-30(32(22,24)45-44-31)42-29(20)41-27(38)12-11-26(37)35-25(28(39)40-3)19-21-7-9-23(10-8-21)36(17-15-33)18-16-34/h7-10,20,22,24-25,29-30H,4-6,11-19H2,1-3H3,(H,35,37)
InChIKeyLPXMTMSUOOGYMF-UHFFFAOYSA-N
XLogP4.46
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 123928863) is (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)OC1OC2OC3(C)CCC4CCCC(C1C)C42OO3.
What is the InChIKey of (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is LPXMTMSUOOGYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl2N2O9/c1-20-24-6-4-5-22-13-14-31(2)43-30(32(22,24)45-44-31)42-29(20)41-27(38)12-11-26(37)35-25(28(39)40-3)19-21-7-9-23(10-8-21)36(17-15-33)18-16-34/h7-10,20,22,24-25,29-30H,4-6,11-19H2,1-3H3,(H,35,37).
What are the key properties of (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?
(1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 671.62 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl) 4-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 123928863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).