[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate

C30H42O10 — CID 146666513

IUPAC[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(O)C(O)C3(CO)OC3C23CC1(OC(=O)C(C)CC)C3(C)C
InChIInChI=1S/C30H42O10/c1-9-14(3)21(33)38-20-17(6)30(37)18-11-16(5)19(32)29(18,36)23(35)26(13-31)24(40-26)27(30)12-28(20,25(27,7)8)39-22(34)15(4)10-2/h9,11,15,17-18,20,23-24,31,35-37H,10,12-13H2,1-8H3/b14-9+
InChIKeyVVZJFNXUFZHIEO-NTEUORMPSA-N
MW562.66 g/mol
LogP1.37
Rot. Bonds6

About [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate

[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate (PubChem CID 146666513) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate
PubChem CID146666513
Molecular FormulaC30H42O10
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(O)C(O)C3(CO)OC3C23CC1(OC(=O)C(C)CC)C3(C)C
InChIInChI=1S/C30H42O10/c1-9-14(3)21(33)38-20-17(6)30(37)18-11-16(5)19(32)29(18,36)23(35)26(13-31)24(40-26)27(30)12-28(20,25(27,7)8)39-22(34)15(4)10-2/h9,11,15,17-18,20,23-24,31,35-37H,10,12-13H2,1-8H3/b14-9+
InChIKeyVVZJFNXUFZHIEO-NTEUORMPSA-N
XLogP1.37
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 51.37
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-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]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-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate?
The IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate (CID 146666513) is [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]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-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate?
The canonical SMILES for [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate is C/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(O)C(O)C3(CO)OC3C23CC1(OC(=O)C(C)CC)C3(C)C.
What is the InChIKey of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate?
The InChIKey is VVZJFNXUFZHIEO-NTEUORMPSA-N. The full InChI is InChI=1S/C30H42O10/c1-9-14(3)21(33)38-20-17(6)30(37)18-11-16(5)19(32)29(18,36)23(35)26(13-31)24(40-26)27(30)12-28(20,25(27,7)8)39-22(34)15(4)10-2/h9,11,15,17-18,20,23-24,31,35-37H,10,12-13H2,1-8H3/b14-9+.
What are the key properties of [5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate?
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate has a molecular weight of 562.66 g/mol, XLogP of 1.37, 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-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate is sourced from PubChem (CID 146666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).