[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate

C41H51NO12 — CID 155542191

IUPAC[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4cccc5[nH]ccc45)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIInChI=1S/C41H51NO12/c1-5-6-7-8-9-13-35(44)53-38-27(22-37(46)49-4)20-28-23-29(24-43)52-36(45)17-19-50-34-15-14-26(30-11-10-12-33-31(30)16-18-42-33)21-32(34)39(47)51-25-40(2,3)41(38,48)54-28/h10-12,14-16,18,21-22,28-29,38,42-43,48H,5-9,13,17,19-20,23-25H2,1-4H3/b27-22+/t28-,29+,38-,41+/m0/s1
InChIKeyVPWOJUPZNBYVIH-JAHJGGRVSA-N
MW749.85 g/mol
LogP5.94
Rot. Bonds10

About [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate

[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate (PubChem CID 155542191) has the molecular formula C41H51NO12 and a molecular weight of 749.85 g/mol. Its IUPAC name is [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate.

Molecular Properties

Compound Name[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate
PubChem CID155542191
Molecular FormulaC41H51NO12
Molecular Weight749.85 g/mol
Exact Mass749.34
IUPAC Name[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4cccc5[nH]ccc45)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIInChI=1S/C41H51NO12/c1-5-6-7-8-9-13-35(44)53-38-27(22-37(46)49-4)20-28-23-29(24-43)52-36(45)17-19-50-34-15-14-26(30-11-10-12-33-31(30)16-18-42-33)21-32(34)39(47)51-25-40(2,3)41(38,48)54-28/h10-12,14-16,18,21-22,28-29,38,42-43,48H,5-9,13,17,19-20,23-25H2,1-4H3/b27-22+/t28-,29+,38-,41+/m0/s1
InChIKeyVPWOJUPZNBYVIH-JAHJGGRVSA-N
XLogP5.94
TPSA179.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate?
The IUPAC name of [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate (CID 155542191) is [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate.
What is the SMILES notation for [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate?
The canonical SMILES for [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4cccc5[nH]ccc45)cc3C(=O)OCC(C)(C)[C@]1(O)O2.
What is the InChIKey of [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate?
The InChIKey is VPWOJUPZNBYVIH-JAHJGGRVSA-N. The full InChI is InChI=1S/C41H51NO12/c1-5-6-7-8-9-13-35(44)53-38-27(22-37(46)49-4)20-28-23-29(24-43)52-36(45)17-19-50-34-15-14-26(30-11-10-12-33-31(30)16-18-42-33)21-32(34)39(47)51-25-40(2,3)41(38,48)54-28/h10-12,14-16,18,21-22,28-29,38,42-43,48H,5-9,13,17,19-20,23-25H2,1-4H3/b27-22+/t28-,29+,38-,41+/m0/s1.
What are the key properties of [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate?
[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate has a molecular weight of 749.85 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate is sourced from PubChem (CID 155542191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).