[13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate

C27H38O10 — CID 130455807

IUPAC[13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate
SMILESC/C=C/C(=O)OC1CC2(O)C(C(C)C1(C)OC(=O)C(C)CC)C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC21
InChIInChI=1S/C27H38O10/c1-7-9-18(29)35-17-11-25(33)16-10-14(4)20(30)27(16,34)23(32)26(12-28)21(36-26)19(25)15(5)24(17,6)37-22(31)13(3)8-2/h7,9-10,13,15-17,19,21,23,28,32-34H,8,11-12H2,1-6H3/b9-7+
InChIKeyFCWNPFDSBXSYSN-VQHVLOKHSA-N
MW522.59 g/mol
LogP0.59
Rot. Bonds6

About [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate

[13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate (PubChem CID 130455807) has the molecular formula C27H38O10 and a molecular weight of 522.59 g/mol. Its IUPAC name is [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate
PubChem CID130455807
Molecular FormulaC27H38O10
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name[13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate
SMILESC/C=C/C(=O)OC1CC2(O)C(C(C)C1(C)OC(=O)C(C)CC)C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC21
InChIInChI=1S/C27H38O10/c1-7-9-18(29)35-17-11-25(33)16-10-14(4)20(30)27(16,34)23(32)26(12-28)21(36-26)19(25)15(5)24(17,6)37-22(31)13(3)8-2/h7,9-10,13,15-17,19,21,23,28,32-34H,8,11-12H2,1-6H3/b9-7+
InChIKeyFCWNPFDSBXSYSN-VQHVLOKHSA-N
XLogP0.59
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 50.59
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 [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate?
The IUPAC name of [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate (CID 130455807) is [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate.
What is the SMILES notation for [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate?
The canonical SMILES for [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate is C/C=C/C(=O)OC1CC2(O)C(C(C)C1(C)OC(=O)C(C)CC)C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC21.
What is the InChIKey of [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate?
The InChIKey is FCWNPFDSBXSYSN-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H38O10/c1-7-9-18(29)35-17-11-25(33)16-10-14(4)20(30)27(16,34)23(32)26(12-28)21(36-26)19(25)15(5)24(17,6)37-22(31)13(3)8-2/h7,9-10,13,15-17,19,21,23,28,32-34H,8,11-12H2,1-6H3/b9-7+.
What are the key properties of [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate?
[13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate has a molecular weight of 522.59 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[(E)-but-2-enoyl]oxy-5,6,11-trihydroxy-4-(hydroxymethyl)-8,14,15-trimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] 2-methylbutanoate is sourced from PubChem (CID 130455807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).