[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C44H68O14 — CID 57327165

IUPAC[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C44H68O14/c1-8-9-10-11-12-13-37(47)57-41-29(22-39(49)53-7)21-34-25-35(27-45)56-40(50)24-30(46)23-32-14-16-42(2,3)36(55-32)26-33-19-28(20-38(48)52-6)18-31(54-33)15-17-43(4,5)44(41,51)58-34/h15,17,20,22,30-36,41,45-46,51H,8-14,16,18-19,21,23-27H2,1-7H3/b17-15-,28-20+,29-22+/t30-,31+,32+,33+,34+,35-,36+,41+,44-/m1/s1
InChIKeyPJNIHQVUSONDAR-PNRWEXDRSA-N
MW821.01 g/mol
LogP5.48
Rot. Bonds10

About [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327165) has the molecular formula C44H68O14 and a molecular weight of 821.01 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327165
Molecular FormulaC44H68O14
Molecular Weight821.01 g/mol
Exact Mass820.46
IUPAC Name[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C44H68O14/c1-8-9-10-11-12-13-37(47)57-41-29(22-39(49)53-7)21-34-25-35(27-45)56-40(50)24-30(46)23-32-14-16-42(2,3)36(55-32)26-33-19-28(20-38(48)52-6)18-31(54-33)15-17-43(4,5)44(41,51)58-34/h15,17,20,22,30-36,41,45-46,51H,8-14,16,18-19,21,23-27H2,1-7H3/b17-15-,28-20+,29-22+/t30-,31+,32+,33+,34+,35-,36+,41+,44-/m1/s1
InChIKeyPJNIHQVUSONDAR-PNRWEXDRSA-N
XLogP5.48
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327165) is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is PJNIHQVUSONDAR-PNRWEXDRSA-N. The full InChI is InChI=1S/C44H68O14/c1-8-9-10-11-12-13-37(47)57-41-29(22-39(49)53-7)21-34-25-35(27-45)56-40(50)24-30(46)23-32-14-16-42(2,3)36(55-32)26-33-19-28(20-38(48)52-6)18-31(54-33)15-17-43(4,5)44(41,51)58-34/h15,17,20,22,30-36,41,45-46,51H,8-14,16,18-19,21,23-27H2,1-7H3/b17-15-,28-20+,29-22+/t30-,31+,32+,33+,34+,35-,36+,41+,44-/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 821.01 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 57327165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).