(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione

C31H44O6 — CID 89313910

IUPAC(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione
SMILESC=C1CC(=O)C[C@H]2C[C@H](OC(=O)/C=C\C[C@H](/C=C\C)OC(C)C[C@@H](C)C1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O2
InChIInChI=1S/C31H44O6/c1-6-8-26-9-7-10-31(33)37-30-20-28(36-29(30)12-11-27-18-21(2)13-14-34-27)19-25(32)17-23(4)15-22(3)16-24(5)35-26/h6-8,10-13,22,24,26-30H,4,9,14-20H2,1-3,5H3/b8-6-,10-7-,12-11+/t22-,24?,26-,27+,28-,29-,30-/m0/s1
InChIKeyDQOHQNRUNJFCTH-SLQNMREVSA-N
MW512.69 g/mol
LogP5.98
Rot. Bonds3

About (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione

(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione (PubChem CID 89313910) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione.

Molecular Properties

Compound Name(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione
PubChem CID89313910
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione
SMILESC=C1CC(=O)C[C@H]2C[C@H](OC(=O)/C=C\C[C@H](/C=C\C)OC(C)C[C@@H](C)C1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O2
InChIInChI=1S/C31H44O6/c1-6-8-26-9-7-10-31(33)37-30-20-28(36-29(30)12-11-27-18-21(2)13-14-34-27)19-25(32)17-23(4)15-22(3)16-24(5)35-26/h6-8,10-13,22,24,26-30H,4,9,14-20H2,1-3,5H3/b8-6-,10-7-,12-11+/t22-,24?,26-,27+,28-,29-,30-/m0/s1
InChIKeyDQOHQNRUNJFCTH-SLQNMREVSA-N
XLogP5.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione?
The IUPAC name of (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione (CID 89313910) is (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione.
What is the SMILES notation for (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione?
The canonical SMILES for (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione is C=C1CC(=O)C[C@H]2C[C@H](OC(=O)/C=C\C[C@H](/C=C\C)OC(C)C[C@@H](C)C1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O2.
What is the InChIKey of (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione?
The InChIKey is DQOHQNRUNJFCTH-SLQNMREVSA-N. The full InChI is InChI=1S/C31H44O6/c1-6-8-26-9-7-10-31(33)37-30-20-28(36-29(30)12-11-27-18-21(2)13-14-34-27)19-25(32)17-23(4)15-22(3)16-24(5)35-26/h6-8,10-13,22,24,26-30H,4,9,14-20H2,1-3,5H3/b8-6-,10-7-,12-11+/t22-,24?,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione?
(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione has a molecular weight of 512.69 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione is sourced from PubChem (CID 89313910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).