[8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate

About [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate

[8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate (PubChem CID 75215096) has the molecular formula C32H40O14 and a molecular weight of 648.66 g/mol. Its IUPAC name is [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate.

Molecular Properties

Compound Name	[8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate
PubChem CID	75215096
Molecular Formula	C32H40O14
Molecular Weight	648.66 g/mol
Exact Mass	648.24
IUPAC Name	[8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate
SMILES	CCC12CC3C(C)(C(OC(C)=O)c4ccoc4)C(O)C(O)C4(O)C3(O1)C(O2)C1(O)C(OC(C)=O)C2(C)CC1(O)C41COC(=O)CC21
InChI	InChI=1S/C32H40O14/c1-6-27-10-18-26(5,22(43-14(2)33)16-7-8-41-11-16)20(36)21(37)32(40)28-13-42-19(35)9-17(28)25(4)12-29(28,38)30(39,23(25)44-15(3)34)24(45-27)31(18,32)46-27/h7-8,11,17-18,20-24,36-40H,6,9-10,12-13H2,1-5H3
InChIKey	JEIJTJHVAJQJIO-UHFFFAOYSA-N
XLogP	0.02
TPSA	211.65 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	5
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate?

The IUPAC name of [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate (CID 75215096) is [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate.

What is the SMILES notation for [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate?

The canonical SMILES for [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate is CCC12CC3C(C)(C(OC(C)=O)c4ccoc4)C(O)C(O)C4(O)C3(O1)C(O2)C1(O)C(OC(C)=O)C2(C)CC1(O)C41COC(=O)CC21.

What is the InChIKey of [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate?

The InChIKey is JEIJTJHVAJQJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O14/c1-6-27-10-18-26(5,22(43-14(2)33)16-7-8-41-11-16)20(36)21(37)32(40)28-13-42-19(35)9-17(28)25(4)12-29(28,38)30(39,23(25)44-15(3)34)24(45-27)31(18,32)46-27/h7-8,11,17-18,20-24,36-40H,6,9-10,12-13H2,1-5H3.

What are the key properties of [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate?

[8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate has a molecular weight of 648.66 g/mol, XLogP of 0.02, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate is sourced from PubChem (CID 75215096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).