[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate

C26H34O11 — CID 44575513

IUPAC[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21OC(C)=O
InChIInChI=1S/C26H34O11/c1-11-8-18(34-14(4)28)24(32)22(6)17(33-13(3)27)10-16(30)12(2)20(22)26(24,36-15(5)29)25-19(9-11)35-21(31)23(25,7)37-25/h9,12,16-20,30,32H,8,10H2,1-7H3/b11-9-/t12-,16-,17-,18-,19-,20-,22-,23+,24+,25+,26-/m0/s1
InChIKeyQOSVVDSZORDOQG-UONOOGLHSA-N
MW522.55 g/mol
LogP0.72
Rot. Bonds3

About [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate

[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate (PubChem CID 44575513) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
PubChem CID44575513
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21OC(C)=O
InChIInChI=1S/C26H34O11/c1-11-8-18(34-14(4)28)24(32)22(6)17(33-13(3)27)10-16(30)12(2)20(22)26(24,36-15(5)29)25-19(9-11)35-21(31)23(25,7)37-25/h9,12,16-20,30,32H,8,10H2,1-7H3/b11-9-/t12-,16-,17-,18-,19-,20-,22-,23+,24+,25+,26-/m0/s1
InChIKeyQOSVVDSZORDOQG-UONOOGLHSA-N
XLogP0.72
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate (CID 44575513) is [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate is CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21OC(C)=O.
What is the InChIKey of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The InChIKey is QOSVVDSZORDOQG-UONOOGLHSA-N. The full InChI is InChI=1S/C26H34O11/c1-11-8-18(34-14(4)28)24(32)22(6)17(33-13(3)27)10-16(30)12(2)20(22)26(24,36-15(5)29)25-19(9-11)35-21(31)23(25,7)37-25/h9,12,16-20,30,32H,8,10H2,1-7H3/b11-9-/t12-,16-,17-,18-,19-,20-,22-,23+,24+,25+,26-/m0/s1.
What are the key properties of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate has a molecular weight of 522.55 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11-diacetyloxy-12,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate is sourced from PubChem (CID 44575513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).