acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

C46H54N4O12 — CID 58722181

IUPACacetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCC(=O)OCOC(=O)CN1CCOCCN(CC(=O)OCOC(C)=O)c2ccc(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C46H54N4O12/c1-30-8-14-38-42(22-30)56-20-21-57-43-23-33(46-36-12-10-34(47(4)5)24-40(36)62-41-25-35(48(6)7)11-13-37(41)46)9-15-39(43)50(27-45(54)61-29-59-32(3)52)17-19-55-18-16-49(38)26-44(53)60-28-58-31(2)51/h8-15,22-25,34H,16-21,26-29H2,1-7H3
InChIKeyMBSHCEDYXLXTJF-UHFFFAOYSA-N
MW854.95 g/mol
LogP4.87
Rot. Bonds11

About acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (PubChem CID 58722181) has the molecular formula C46H54N4O12 and a molecular weight of 854.95 g/mol. Its IUPAC name is acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
PubChem CID58722181
Molecular FormulaC46H54N4O12
Molecular Weight854.95 g/mol
Exact Mass854.37
IUPAC Nameacetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCC(=O)OCOC(=O)CN1CCOCCN(CC(=O)OCOC(C)=O)c2ccc(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C46H54N4O12/c1-30-8-14-38-42(22-30)56-20-21-57-43-23-33(46-36-12-10-34(47(4)5)24-40(36)62-41-25-35(48(6)7)11-13-37(41)46)9-15-39(43)50(27-45(54)61-29-59-32(3)52)17-19-55-18-16-49(38)26-44(53)60-28-58-31(2)51/h8-15,22-25,34H,16-21,26-29H2,1-7H3
InChIKeyMBSHCEDYXLXTJF-UHFFFAOYSA-N
XLogP4.87
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.95
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate with MolForge

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Related Compounds

6-[[2-[[8-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetyl]amino]hexanoic acid
CID 58722205
2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate
CID 58722140
[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-3H-xanthen-3-yl]-dimethylazanium
CID 58722173
methyl 2-[22-[6-(acetyloxymethoxy)-2,7-difluoro-3-hydroxy-3H-xanthen-9-yl]-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 58722183
methyl 2-[22-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 58722182
[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 23400610
2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 23400616
[9-[12,18-bis[2-[bis(carboxymethyl)amino]-2-oxoethyl]-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10306651
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 143553304
14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid
CID 171441561
potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 23400621

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The IUPAC name of acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (CID 58722181) is acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The canonical SMILES for acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is CC(=O)OCOC(=O)CN1CCOCCN(CC(=O)OCOC(C)=O)c2ccc(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The InChIKey is MBSHCEDYXLXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O12/c1-30-8-14-38-42(22-30)56-20-21-57-43-23-33(46-36-12-10-34(47(4)5)24-40(36)62-41-25-35(48(6)7)11-13-37(41)46)9-15-39(43)50(27-45(54)61-29-59-32(3)52)17-19-55-18-16-49(38)26-44(53)60-28-58-31(2)51/h8-15,22-25,34H,16-21,26-29H2,1-7H3.
What are the key properties of acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate has a molecular weight of 854.95 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[18-[2-(acetyloxymethoxy)-2-oxoethyl]-22-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is sourced from PubChem (CID 58722181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).