[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate

C26H38O9 — CID 86304592

IUPAC[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate
SMILESCCCCCC(=O)OC12C(O)[C@@H](C)C3(O)[C@@H]4C=C(C)C(=O)C4(O)C(O)C4(CO)OC4[C@H]3[C@H]1C2(C)C
InChIInChI=1S/C26H38O9/c1-6-7-8-9-15(28)34-26-17(22(26,4)5)16-20-23(11-27,35-20)21(31)25(33)14(10-12(2)18(25)29)24(16,32)13(3)19(26)30/h10,13-14,16-17,19-21,27,30-33H,6-9,11H2,1-5H3/t13-,14+,16-,17+,19?,20?,21?,23?,24?,25?,26?/m1/s1
InChIKeyGTMWRVKYJVHQIP-YHSWYKMSSA-N
MW494.58 g/mol
LogP0.24
Rot. Bonds6

About [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate

[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate (PubChem CID 86304592) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate.

Molecular Properties

Compound Name[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate
PubChem CID86304592
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate
SMILESCCCCCC(=O)OC12C(O)[C@@H](C)C3(O)[C@@H]4C=C(C)C(=O)C4(O)C(O)C4(CO)OC4[C@H]3[C@H]1C2(C)C
InChIInChI=1S/C26H38O9/c1-6-7-8-9-15(28)34-26-17(22(26,4)5)16-20-23(11-27,35-20)21(31)25(33)14(10-12(2)18(25)29)24(16,32)13(3)19(26)30/h10,13-14,16-17,19-21,27,30-33H,6-9,11H2,1-5H3/t13-,14+,16-,17+,19?,20?,21?,23?,24?,25?,26?/m1/s1
InChIKeyGTMWRVKYJVHQIP-YHSWYKMSSA-N
XLogP0.24
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate?
The IUPAC name of [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate (CID 86304592) is [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate.
What is the SMILES notation for [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate?
The canonical SMILES for [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate is CCCCCC(=O)OC12C(O)[C@@H](C)C3(O)[C@@H]4C=C(C)C(=O)C4(O)C(O)C4(CO)OC4[C@H]3[C@H]1C2(C)C.
What is the InChIKey of [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate?
The InChIKey is GTMWRVKYJVHQIP-YHSWYKMSSA-N. The full InChI is InChI=1S/C26H38O9/c1-6-7-8-9-15(28)34-26-17(22(26,4)5)16-20-23(11-27,35-20)21(31)25(33)14(10-12(2)18(25)29)24(16,32)13(3)19(26)30/h10,13-14,16-17,19-21,27,30-33H,6-9,11H2,1-5H3/t13-,14+,16-,17+,19?,20?,21?,23?,24?,25?,26?/m1/s1.
What are the key properties of [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate?
[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate has a molecular weight of 494.58 g/mol, XLogP of 0.24, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate is sourced from PubChem (CID 86304592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).