(9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

C31H46O10 — CID 172816157

About (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

(9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (PubChem CID 172816157) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.

Molecular Properties

• Compound Name: (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
• PubChem CID: 172816157
• Molecular Formula: C31H46O10
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.31
• IUPAC Name: (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
• SMILES: CCC1CCCC=CC=CC(O)CC(O)CC=C/C=C/C(OC2OC(CO)C(O)C(O)C2O)CC=CC=CC(=O)O1
• InChI: InChI=1S/C31H46O10/c1-2-24-16-10-5-3-4-8-14-22(33)20-23(34)15-9-6-11-17-25(18-12-7-13-19-27(35)39-24)40-31-30(38)29(37)28(36)26(21-32)41-31/h3-4,6-9,11-14,17,19,22-26,28-34,36-38H,2,5,10,15-16,18,20-21H2,1H3/b4-3?,9-6?,12-7?,14-8?,17-11+,19-13?
• InChIKey: SVHVXVRYDBFIMU-CERHWCMZSA-N
• XLogP: 1.91
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?

The IUPAC name of (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (CID 172816157) is (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.

What is the SMILES notation for (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?

The canonical SMILES for (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is CCC1CCCC=CC=CC(O)CC(O)CC=C/C=C/C(OC2OC(CO)C(O)C(O)C2O)CC=CC=CC(=O)O1.

What is the InChIKey of (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?

The InChIKey is SVHVXVRYDBFIMU-CERHWCMZSA-N. The full InChI is InChI=1S/C31H46O10/c1-2-24-16-10-5-3-4-8-14-22(33)20-23(34)15-9-6-11-17-25(18-12-7-13-19-27(35)39-24)40-31-30(38)29(37)28(36)26(21-32)41-31/h3-4,6-9,11-14,17,19,22-26,28-34,36-38H,2,5,10,15-16,18,20-21H2,1H3/b4-3?,9-6?,12-7?,14-8?,17-11+,19-13?.

What are the key properties of (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?

(9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one has a molecular weight of 578.70 g/mol, XLogP of 1.91, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-24-ethyl-14,16-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is sourced from PubChem (CID 172816157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).