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

C30H40O12 — CID 44575511

IUPAC[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@]2(OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@]12OC(C)=O
InChIInChI=1S/C30H40O12/c1-9-10-23(35)38-21-11-14(2)12-22-29(27(8,42-29)25(36)39-22)30(41-18(6)33)24-15(3)19(34)13-20(37-16(4)31)26(24,7)28(21,30)40-17(5)32/h12,15,19-22,24,34H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24-,26-,27+,28+,29+,30-/m0/s1
InChIKeyMCLQINMVIHROBQ-NUBJJLKJSA-N
MW592.64 g/mol
LogP2.07
Rot. Bonds6

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

[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate (PubChem CID 44575511) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate
PubChem CID44575511
Molecular FormulaC30H40O12
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Name[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate
SMILESCCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@]2(OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@]12OC(C)=O
InChIInChI=1S/C30H40O12/c1-9-10-23(35)38-21-11-14(2)12-22-29(27(8,42-29)25(36)39-22)30(41-18(6)33)24-15(3)19(34)13-20(37-16(4)31)26(24,7)28(21,30)40-17(5)32/h12,15,19-22,24,34H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24-,26-,27+,28+,29+,30-/m0/s1
InChIKeyMCLQINMVIHROBQ-NUBJJLKJSA-N
XLogP2.07
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate 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)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate?
The IUPAC name of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate (CID 44575511) is [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate.
What is the SMILES notation for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate?
The canonical SMILES for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate is CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@]2(OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@]12OC(C)=O.
What is the InChIKey of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate?
The InChIKey is MCLQINMVIHROBQ-NUBJJLKJSA-N. The full InChI is InChI=1S/C30H40O12/c1-9-10-23(35)38-21-11-14(2)12-22-29(27(8,42-29)25(36)39-22)30(41-18(6)33)24-15(3)19(34)13-20(37-16(4)31)26(24,7)28(21,30)40-17(5)32/h12,15,19-22,24,34H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24-,26-,27+,28+,29+,30-/m0/s1.
What are the key properties of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate?
[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate has a molecular weight of 592.64 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,12,14-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-11-yl] butanoate is sourced from PubChem (CID 44575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).