(4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

C21H28O7 — CID 102352298

About (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

(4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one (PubChem CID 102352298) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one.

Molecular Properties

• Compound Name: (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• PubChem CID: 102352298
• Molecular Formula: C21H28O7
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.18
• IUPAC Name: (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• SMILES: C[C@]12OC=C3CC[C@H]4[C@@H](CC=C5C[C@@H](O)[C@H](O)C[C@@]54C)C(=O)OC(CO1)[C@@]32O
• InChI: InChI=1S/C21H28O7/c1-19-8-16(23)15(22)7-11(19)3-5-13-14(19)6-4-12-9-26-20(2)21(12,25)17(10-27-20)28-18(13)24/h3,9,13-17,22-23,25H,4-8,10H2,1-2H3/t13-,14+,15-,16-,17?,19+,20+,21+/m1/s1
• InChIKey: IWVQHXSRWNYBMU-YSFZKBFKSA-N
• XLogP: 1.17
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.45
LogP ≤ 5	1.17
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 (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The IUPAC name of (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one (CID 102352298) is (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one.

What is the SMILES notation for (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The canonical SMILES for (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one is C[C@]12OC=C3CC[C@H]4[C@@H](CC=C5C[C@@H](O)[C@H](O)C[C@@]54C)C(=O)OC(CO1)[C@@]32O.

What is the InChIKey of (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The InChIKey is IWVQHXSRWNYBMU-YSFZKBFKSA-N. The full InChI is InChI=1S/C21H28O7/c1-19-8-16(23)15(22)7-11(19)3-5-13-14(19)6-4-12-9-26-20(2)21(12,25)17(10-27-20)28-18(13)24/h3,9,13-17,22-23,25H,4-8,10H2,1-2H3/t13-,14+,15-,16-,17?,19+,20+,21+/m1/s1.

What are the key properties of (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

(4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one has a molecular weight of 392.45 g/mol, XLogP of 1.17, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,7R,8R,13R,19R,22S)-7,8,22-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one is sourced from PubChem (CID 102352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).