1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one

C28H38O12 — CID 170262726

About 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one

1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one (PubChem CID 170262726) has the molecular formula C28H38O12 and a molecular weight of 566.60 g/mol. Its IUPAC name is 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one.

Molecular Properties

• Compound Name: 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
• PubChem CID: 170262726
• Molecular Formula: C28H38O12
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one
• SMILES: CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1COC3(C)C2OC=COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C28H38O12/c1-12(2)27-20(39-27)21-28(40-21)25(3)6-5-13-14(10-36-22(13)33)15(25)11-37-26(28,4)24(27)35-8-7-34-23-19(32)18(31)17(30)16(9-29)38-23/h7-8,12,15-21,23-24,29-32H,5-6,9-11H2,1-4H3
• InChIKey: YCZQYHPVHVMXGE-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 169.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?

The IUPAC name of 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one (CID 170262726) is 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one.

What is the SMILES notation for 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?

The canonical SMILES for 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one is CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1COC3(C)C2OC=COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?

The InChIKey is YCZQYHPVHVMXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O12/c1-12(2)27-20(39-27)21-28(40-21)25(3)6-5-13-14(10-36-22(13)33)15(25)11-37-26(28,4)24(27)35-8-7-34-23-19(32)18(31)17(30)16(9-29)38-23/h7-8,12,15-21,23-24,29-32H,5-6,9-11H2,1-4H3.

What are the key properties of 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one?

1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one has a molecular weight of 566.60 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,9-dimethyl-7-propan-2-yl-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenoxy]-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-16-one is sourced from PubChem (CID 170262726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).