[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C42H66O13 — CID 57327139

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](O)C3(C)C
InChIInChI=1S/C42H66O13/c1-8-9-10-11-12-13-36(46)54-39-27(19-37(47)50-7)18-32-22-33(25-43)53-38(48)21-28(44)20-31-23-34(45)41(5,6)35(52-31)24-30-17-26(2)16-29(51-30)14-15-40(3,4)42(39,49)55-32/h14-15,19,28-35,39,43-45,49H,2,8-13,16-18,20-25H2,1,3-7H3/b15-14-,27-19+/t28-,29+,30+,31-,32+,33-,34+,35+,39+,42-/m1/s1
InChIKeyPTWFFQZHJFSKIB-GIMOYHIGSA-N
MW778.98 g/mol
LogP4.91
Rot. Bonds9

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327139) has the molecular formula C42H66O13 and a molecular weight of 778.98 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327139
Molecular FormulaC42H66O13
Molecular Weight778.98 g/mol
Exact Mass778.45
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](O)C3(C)C
InChIInChI=1S/C42H66O13/c1-8-9-10-11-12-13-36(46)54-39-27(19-37(47)50-7)18-32-22-33(25-43)53-38(48)21-28(44)20-31-23-34(45)41(5,6)35(52-31)24-30-17-26(2)16-29(51-30)14-15-40(3,4)42(39,49)55-32/h14-15,19,28-35,39,43-45,49H,2,8-13,16-18,20-25H2,1,3-7H3/b15-14-,27-19+/t28-,29+,30+,31-,32+,33-,34+,35+,39+,42-/m1/s1
InChIKeyPTWFFQZHJFSKIB-GIMOYHIGSA-N
XLogP4.91
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.98
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327139) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](O)C3(C)C.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is PTWFFQZHJFSKIB-GIMOYHIGSA-N. The full InChI is InChI=1S/C42H66O13/c1-8-9-10-11-12-13-36(46)54-39-27(19-37(47)50-7)18-32-22-33(25-43)53-38(48)21-28(44)20-31-23-34(45)41(5,6)35(52-31)24-30-17-26(2)16-29(51-30)14-15-40(3,4)42(39,49)55-32/h14-15,19,28-35,39,43-45,49H,2,8-13,16-18,20-25H2,1,3-7H3/b15-14-,27-19+/t28-,29+,30+,31-,32+,33-,34+,35+,39+,42-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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 778.98 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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 57327139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).