[5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate

C34H48O12 — CID 91033453

IUPAC[5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(C)C2(O)C3=CC(C)C(=O)C3(O)C(OC(C)=O)C3(COC(C)=O)OC3C2C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C34H48O12/c1-11-15(3)27(38)44-25-18(6)32(40)21-13-17(5)24(37)33(21,41)29(43-20(8)36)31(14-42-19(7)35)26(45-31)22(32)23-30(9,10)34(23,25)46-28(39)16(4)12-2/h13,15-18,22-23,25-26,29,40-41H,11-12,14H2,1-10H3
InChIKeyRJCUCZTWGHBLGN-UHFFFAOYSA-N
MW648.75 g/mol
LogP2.45
Rot. Bonds9

About [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate

[5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate (PubChem CID 91033453) has the molecular formula C34H48O12 and a molecular weight of 648.75 g/mol. Its IUPAC name is [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate
PubChem CID91033453
Molecular FormulaC34H48O12
Molecular Weight648.75 g/mol
Exact Mass648.31
IUPAC Name[5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(C)C2(O)C3=CC(C)C(=O)C3(O)C(OC(C)=O)C3(COC(C)=O)OC3C2C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C34H48O12/c1-11-15(3)27(38)44-25-18(6)32(40)21-13-17(5)24(37)33(21,41)29(43-20(8)36)31(14-42-19(7)35)26(45-31)22(32)23-30(9,10)34(23,25)46-28(39)16(4)12-2/h13,15-18,22-23,25-26,29,40-41H,11-12,14H2,1-10H3
InChIKeyRJCUCZTWGHBLGN-UHFFFAOYSA-N
XLogP2.45
TPSA175.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate?
The IUPAC name of [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate (CID 91033453) is [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate.
What is the SMILES notation for [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate?
The canonical SMILES for [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C(C)C2(O)C3=CC(C)C(=O)C3(O)C(OC(C)=O)C3(COC(C)=O)OC3C2C2C(C)(C)C12OC(=O)C(C)CC.
What is the InChIKey of [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate?
The InChIKey is RJCUCZTWGHBLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O12/c1-11-15(3)27(38)44-25-18(6)32(40)21-13-17(5)24(37)33(21,41)29(43-20(8)36)31(14-42-19(7)35)26(45-31)22(32)23-30(9,10)34(23,25)46-28(39)16(4)12-2/h13,15-18,22-23,25-26,29,40-41H,11-12,14H2,1-10H3.
What are the key properties of [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate?
[5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate has a molecular weight of 648.75 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4-(acetyloxymethyl)-6,11-dihydroxy-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-9-en-13-yl] 2-methylbutanoate is sourced from PubChem (CID 91033453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).