[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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

C42H66O12 — CID 57327138

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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](CCC3(C)C)C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2
InChIInChI=1S/C42H66O12/c1-8-9-10-11-12-13-36(45)53-39-28(21-37(46)49-7)20-33-24-34(26-43)52-38(47)23-29(44)22-31-14-16-40(3,4)35(51-31)25-32-19-27(2)18-30(50-32)15-17-41(5,6)42(39,48)54-33/h15,17,21,29-35,39,43-44,48H,2,8-14,16,18-20,22-26H2,1,3-7H3/b17-15-,28-21+/t29-,30+,31+,32+,33+,34-,35+,39+,42-/m1/s1
InChIKeyNNSWUONRWZWHNQ-IKPRSBSYSA-N
MW762.98 g/mol
LogP5.93
Rot. Bonds9

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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 57327138) has the molecular formula C42H66O12 and a molecular weight of 762.98 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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 CID57327138
Molecular FormulaC42H66O12
Molecular Weight762.98 g/mol
Exact Mass762.46
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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](CCC3(C)C)C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2
InChIInChI=1S/C42H66O12/c1-8-9-10-11-12-13-36(45)53-39-28(21-37(46)49-7)20-33-24-34(26-43)52-38(47)23-29(44)22-31-14-16-40(3,4)35(51-31)25-32-19-27(2)18-30(50-32)15-17-41(5,6)42(39,48)54-33/h15,17,21,29-35,39,43-44,48H,2,8-14,16,18-20,22-26H2,1,3-7H3/b17-15-,28-21+/t29-,30+,31+,32+,33+,34-,35+,39+,42-/m1/s1
InChIKeyNNSWUONRWZWHNQ-IKPRSBSYSA-N
XLogP5.93
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 55.93
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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 57327138) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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](CCC3(C)C)C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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 NNSWUONRWZWHNQ-IKPRSBSYSA-N. The full InChI is InChI=1S/C42H66O12/c1-8-9-10-11-12-13-36(45)53-39-28(21-37(46)49-7)20-33-24-34(26-43)52-38(47)23-29(44)22-31-14-16-40(3,4)35(51-31)25-32-19-27(2)18-30(50-32)15-17-41(5,6)42(39,48)54-33/h15,17,21,29-35,39,43-44,48H,2,8-14,16,18-20,22-26H2,1,3-7H3/b17-15-,28-21+/t29-,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,23S)-11,21-dihydroxy-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,23S)-11,21-dihydroxy-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 762.98 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-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 57327138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).