(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one

C34H44O7 — CID 89079680

IUPAC(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](Cc3ccccc3C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C34H44O7/c1-21-13-14-38-25(16-21)11-12-29(35)31-20-32-33(40-32)30(36)18-23(3)15-22(2)17-26-8-6-9-27(39-26)19-24-7-4-5-10-28(24)34(37)41-31/h4-7,9-13,22,25-27,29-33,35-36H,3,8,14-20H2,1-2H3/b12-11+/t22-,25+,26-,27-,29-,30-,31-,32-,33-/m0/s1
InChIKeyAHCRSDOXGORPCA-JCAUVNKVSA-N
MW564.72 g/mol
LogP5.02
Rot. Bonds3

About (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one

(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one (PubChem CID 89079680) has the molecular formula C34H44O7 and a molecular weight of 564.72 g/mol. Its IUPAC name is (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one.

Molecular Properties

Compound Name(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one
PubChem CID89079680
Molecular FormulaC34H44O7
Molecular Weight564.72 g/mol
Exact Mass564.31
IUPAC Name(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](Cc3ccccc3C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C34H44O7/c1-21-13-14-38-25(16-21)11-12-29(35)31-20-32-33(40-32)30(36)18-23(3)15-22(2)17-26-8-6-9-27(39-26)19-24-7-4-5-10-28(24)34(37)41-31/h4-7,9-13,22,25-27,29-33,35-36H,3,8,14-20H2,1-2H3/b12-11+/t22-,25+,26-,27-,29-,30-,31-,32-,33-/m0/s1
InChIKeyAHCRSDOXGORPCA-JCAUVNKVSA-N
XLogP5.02
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one?
The IUPAC name of (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one (CID 89079680) is (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one.
What is the SMILES notation for (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one?
The canonical SMILES for (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](Cc3ccccc3C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one?
The InChIKey is AHCRSDOXGORPCA-JCAUVNKVSA-N. The full InChI is InChI=1S/C34H44O7/c1-21-13-14-38-25(16-21)11-12-29(35)31-20-32-33(40-32)30(36)18-23(3)15-22(2)17-26-8-6-9-27(39-26)19-24-7-4-5-10-28(24)34(37)41-31/h4-7,9-13,22,25-27,29-33,35-36H,3,8,14-20H2,1-2H3/b12-11+/t22-,25+,26-,27-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one?
(1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one has a molecular weight of 564.72 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,13S,15S,16S,20S,22R)-16-hydroxy-11-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-20-methyl-18-methylidene-10,14,26-trioxatetracyclo[20.3.1.03,8.013,15]hexacosa-3,5,7,24-tetraen-9-one is sourced from PubChem (CID 89079680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).