4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate

C49H49ClN2O14 — CID 24824369

IUPAC4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OCC13)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1
InChIKeyMGEPRFUMTRFCLD-RSLHTRABSA-N
MW925.38 g/mol
LogP7.04
Rot. Bonds17

About 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate

4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate (PubChem CID 24824369) has the molecular formula C49H49ClN2O14 and a molecular weight of 925.38 g/mol. Its IUPAC name is 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate.

Molecular Properties

Compound Name4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate
PubChem CID24824369
Molecular FormulaC49H49ClN2O14
Molecular Weight925.38 g/mol
Exact Mass924.29
IUPAC Name4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OCC13)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1
InChIKeyMGEPRFUMTRFCLD-RSLHTRABSA-N
XLogP7.04
TPSA185.38 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.38
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate?
The IUPAC name of 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate (CID 24824369) is 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate.
What is the SMILES notation for 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate?
The canonical SMILES for 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate is COc1ccc2c(c1)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OCC13)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate?
The InChIKey is MGEPRFUMTRFCLD-RSLHTRABSA-N. The full InChI is InChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1.
What are the key properties of 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate?
4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate has a molecular weight of 925.38 g/mol, XLogP of 7.04, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(5S,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1-O-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl] butanedioate is sourced from PubChem (CID 24824369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).