[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate

C29H40O10 — CID 118922973

IUPAC[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate
SMILESC=C(C)C(=O)OC1C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C29H40O10/c1-9-13(4)23(33)39-29-18(25(29,7)8)17-21-26(11-30,38-21)24(34)28(36)16(10-14(5)19(28)31)27(17,35)15(6)20(29)37-22(32)12(2)3/h10,13,15-18,20-21,24,30,34-36H,2,9,11H2,1,3-8H3
InChIKeyAUTHVHAYPXKATI-UHFFFAOYSA-N
MW548.63 g/mol
LogP0.84
Rot. Bonds6

About [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate

[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate (PubChem CID 118922973) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate
PubChem CID118922973
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate
SMILESC=C(C)C(=O)OC1C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C29H40O10/c1-9-13(4)23(33)39-29-18(25(29,7)8)17-21-26(11-30,38-21)24(34)28(36)16(10-14(5)19(28)31)27(17,35)15(6)20(29)37-22(32)12(2)3/h10,13,15-18,20-21,24,30,34-36H,2,9,11H2,1,3-8H3
InChIKeyAUTHVHAYPXKATI-UHFFFAOYSA-N
XLogP0.84
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate?
The IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate (CID 118922973) is [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate.
What is the SMILES notation for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate?
The canonical SMILES for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate is C=C(C)C(=O)OC1C(C)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC.
What is the InChIKey of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate?
The InChIKey is AUTHVHAYPXKATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O10/c1-9-13(4)23(33)39-29-18(25(29,7)8)17-21-26(11-30,38-21)24(34)28(36)16(10-14(5)19(28)31)27(17,35)15(6)20(29)37-22(32)12(2)3/h10,13,15-18,20-21,24,30,34-36H,2,9,11H2,1,3-8H3.
What are the key properties of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate?
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate has a molecular weight of 548.63 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate is sourced from PubChem (CID 118922973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).