(1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one

C30H40O7 — CID 11733974

About (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one

(1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one (PubChem CID 11733974) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one.

Molecular Properties

• Compound Name: (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one
• PubChem CID: 11733974
• Molecular Formula: C30H40O7
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.28
• IUPAC Name: (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one
• SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=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
• InChI: InChI=1S/C30H40O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4,6,10-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1
• InChIKey: DGJGGTPWZRSXJB-VKOHSBFGSA-N
• XLogP: 3.55
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one?

The IUPAC name of (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one (CID 11733974) is (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one.

What is the SMILES notation for (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one?

The canonical SMILES for (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=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,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one?

The InChIKey is DGJGGTPWZRSXJB-VKOHSBFGSA-N. The full InChI is InChI=1S/C30H40O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4,6,10-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1.

What are the key properties of (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one?

(1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one has a molecular weight of 512.64 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one is sourced from PubChem (CID 11733974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).