3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate

C45H54O18 — CID 100938271

IUPAC3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCCOc1cc2c(cc1OC)Cc1cc(OCCOC(=O)CC(=O)OCC)c(OC)cc1Cc1cc(OCCOC(=O)CC(=O)OCC)c(OC)cc1C2
InChIInChI=1S/C45H54O18/c1-7-55-40(46)25-43(49)61-13-10-58-37-22-31-16-29-20-35(53-5)39(60-12-15-63-45(51)27-42(48)57-9-3)24-33(29)18-30-21-36(54-6)38(23-32(30)17-28(31)19-34(37)52-4)59-11-14-62-44(50)26-41(47)56-8-2/h19-24H,7-18,25-27H2,1-6H3
InChIKeyGJTRFWYVQZQQQN-UHFFFAOYSA-N
MW882.91 g/mol
LogP4.42
Rot. Bonds24

About 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate

3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate (PubChem CID 100938271) has the molecular formula C45H54O18 and a molecular weight of 882.91 g/mol. Its IUPAC name is 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate
PubChem CID100938271
Molecular FormulaC45H54O18
Molecular Weight882.91 g/mol
Exact Mass882.33
IUPAC Name3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCCOc1cc2c(cc1OC)Cc1cc(OCCOC(=O)CC(=O)OCC)c(OC)cc1Cc1cc(OCCOC(=O)CC(=O)OCC)c(OC)cc1C2
InChIInChI=1S/C45H54O18/c1-7-55-40(46)25-43(49)61-13-10-58-37-22-31-16-29-20-35(53-5)39(60-12-15-63-45(51)27-42(48)57-9-3)24-33(29)18-30-21-36(54-6)38(23-32(30)17-28(31)19-34(37)52-4)59-11-14-62-44(50)26-41(47)56-8-2/h19-24H,7-18,25-27H2,1-6H3
InChIKeyGJTRFWYVQZQQQN-UHFFFAOYSA-N
XLogP4.42
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate 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

5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 52921450
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
CID 174242421
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] 1-O-ethyl propanedioate
CID 165373688
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
methyl 5-methoxy-6-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 15893367

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate (CID 100938271) is 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCCOc1cc2c(cc1OC)Cc1cc(OCCOC(=O)CC(=O)OCC)c(OC)cc1Cc1cc(OCCOC(=O)CC(=O)OCC)c(OC)cc1C2.
What is the InChIKey of 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate?
The InChIKey is GJTRFWYVQZQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O18/c1-7-55-40(46)25-43(49)61-13-10-58-37-22-31-16-29-20-35(53-5)39(60-12-15-63-45(51)27-42(48)57-9-3)24-33(29)18-30-21-36(54-6)38(23-32(30)17-28(31)19-34(37)52-4)59-11-14-62-44(50)26-41(47)56-8-2/h19-24H,7-18,25-27H2,1-6H3.
What are the key properties of 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate?
3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate has a molecular weight of 882.91 g/mol, XLogP of 4.42, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate is sourced from PubChem (CID 100938271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).