(1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one

C30H44O7 — CID 59119532

About (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one

(1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one (PubChem CID 59119532) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one.

Molecular Properties

• Compound Name: (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one
• PubChem CID: 59119532
• Molecular Formula: C30H44O7
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.31
• IUPAC Name: (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one
• SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@@H](/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)CC[C@@H](O)[C@@H](O)C1)O2
• InChI: InChI=1S/C30H44O7/c1-20-14-15-35-24(17-20)10-13-29-27(32)12-11-26(31)28(33)19-22(3)16-21(2)18-25-8-4-6-23(36-25)7-5-9-30(34)37-29/h4-6,9-10,13-14,21,23-29,31-33H,3,7-8,11-12,15-19H2,1-2H3/b9-5-,13-10+/t21-,23-,24+,25-,26+,27-,28-,29-/m0/s1
• InChIKey: TXJCUZBFWCLUTG-NEHVGEQVSA-N
• XLogP: 4.09
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one?

The IUPAC name of (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one (CID 59119532) is (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one.

What is the SMILES notation for (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one?

The canonical SMILES for (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@@H](/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)CC[C@@H](O)[C@@H](O)C1)O2.

What is the InChIKey of (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one?

The InChIKey is TXJCUZBFWCLUTG-NEHVGEQVSA-N. The full InChI is InChI=1S/C30H44O7/c1-20-14-15-35-24(17-20)10-13-29-27(32)12-11-26(31)28(33)19-22(3)16-21(2)18-25-8-4-6-23(36-25)7-5-9-30(34)37-29/h4-6,9-10,13-14,21,23-29,31-33H,3,7-8,11-12,15-19H2,1-2H3/b9-5-,13-10+/t21-,23-,24+,25-,26+,27-,28-,29-/m0/s1.

What are the key properties of (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one?

(1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one has a molecular weight of 516.68 g/mol, XLogP of 4.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3Z,7S,8S,11R,12S,16S,18R)-8,11,12-trihydroxy-16-methyl-7-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,22-dioxabicyclo[16.3.1]docosa-3,20-dien-5-one is sourced from PubChem (CID 59119532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).