(1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C31H44O5 — CID 91356540

IUPAC(1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC=CC(=O)C[C@H]([C@@H](O)C=CC3CC(C)=CCO3)CC=C[C@@H](O)C1)O2
InChIInChI=1S/C31H44O5/c1-22-15-16-35-29(19-22)13-14-31(34)25-7-4-8-26(32)18-23(2)17-24(3)20-30-12-6-11-28(36-30)10-5-9-27(33)21-25/h4-6,8-9,11,13-15,24-26,28-32,34H,2,7,10,12,16-21H2,1,3H3/t24-,25+,26+,28+,29?,30-,31-/m0/s1
InChIKeyPUVCLABJDGVXJV-KXLSZNHMSA-N
MW496.69 g/mol
LogP5.56
Rot. Bonds3

About (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 91356540) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID91356540
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name(1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC=CC(=O)C[C@H]([C@@H](O)C=CC3CC(C)=CCO3)CC=C[C@@H](O)C1)O2
InChIInChI=1S/C31H44O5/c1-22-15-16-35-29(19-22)13-14-31(34)25-7-4-8-26(32)18-23(2)17-24(3)20-30-12-6-11-28(36-30)10-5-9-27(33)21-25/h4-6,8-9,11,13-15,24-26,28-32,34H,2,7,10,12,16-21H2,1,3H3/t24-,25+,26+,28+,29?,30-,31-/m0/s1
InChIKeyPUVCLABJDGVXJV-KXLSZNHMSA-N
XLogP5.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 91356540) is (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC=CC(=O)C[C@H]([C@@H](O)C=CC3CC(C)=CCO3)CC=C[C@@H](O)C1)O2.
What is the InChIKey of (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is PUVCLABJDGVXJV-KXLSZNHMSA-N. The full InChI is InChI=1S/C31H44O5/c1-22-15-16-35-29(19-22)13-14-31(34)25-7-4-8-26(32)18-23(2)17-24(3)20-30-12-6-11-28(36-30)10-5-9-27(33)21-25/h4-6,8-9,11,13-15,24-26,28-32,34H,2,7,10,12,16-21H2,1,3H3/t24-,25+,26+,28+,29?,30-,31-/m0/s1.
What are the key properties of (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 496.69 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,11S,15S,17R)-11-hydroxy-7-[(1R)-1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-15-methyl-13-methylidene-21-oxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 91356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).