(3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 163030626

About (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

(3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 163030626) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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: (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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: 163030626
• Molecular Formula: C21H28O7
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.18
• IUPAC Name: (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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=C3C[C@@H](O)[C@H]4[C@H](CC=C5C[C@@H](O)[C@H](O)C[C@@]54C)C(=O)O[C@H](CO1)[C@@H]32
• InChI: InChI=1S/C21H28O7/c1-20-7-15(24)13(22)6-11(20)3-4-12-18(20)14(23)5-10-8-26-21(2)17(10)16(9-27-21)28-19(12)25/h3,8,12-18,22-24H,4-7,9H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,20-,21-/m0/s1
• InChIKey: SONAIOSMRQGHMC-IIXQLXHFSA-N
• XLogP: 1.02
• 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	1.02
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 (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 163030626) is (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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=C3C[C@@H](O)[C@H]4[C@H](CC=C5C[C@@H](O)[C@H](O)C[C@@]54C)C(=O)O[C@H](CO1)[C@@H]32.

What is the InChIKey of (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 SONAIOSMRQGHMC-IIXQLXHFSA-N. The full InChI is InChI=1S/C21H28O7/c1-20-7-15(24)13(22)6-11(20)3-4-12-18(20)14(23)5-10-8-26-21(2)17(10)16(9-27-21)28-19(12)25/h3,8,12-18,22-24H,4-7,9H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,20-,21-/m0/s1.

What are the key properties of (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-trihydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

(3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 1.02, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,7R,8R,13S,16S,19R,22R)-3,7,8-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 163030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).