[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate

C32H44O11 — CID 73235291

IUPAC[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
SMILESCC(=O)OC1CC2C(C3OC3C3(O)CC4OC4C(OC(C)=O)C23C)C2CC(O)C(C(C)C3CC(C)=C(CO)C(=O)O3)C12C
InChIInChI=1S/C32H44O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-28,33,36,38H,7-11H2,1-6H3
InChIKeyLIEJWRQNKMQXKO-UHFFFAOYSA-N
MW604.69 g/mol
LogP1.44
Rot. Bonds5

About [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate

[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate (PubChem CID 73235291) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate.

Molecular Properties

Compound Name[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
PubChem CID73235291
Molecular FormulaC32H44O11
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
SMILESCC(=O)OC1CC2C(C3OC3C3(O)CC4OC4C(OC(C)=O)C23C)C2CC(O)C(C(C)C3CC(C)=C(CO)C(=O)O3)C12C
InChIInChI=1S/C32H44O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-28,33,36,38H,7-11H2,1-6H3
InChIKeyLIEJWRQNKMQXKO-UHFFFAOYSA-N
XLogP1.44
TPSA164.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate?
The IUPAC name of [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate (CID 73235291) is [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate.
What is the SMILES notation for [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate?
The canonical SMILES for [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate is CC(=O)OC1CC2C(C3OC3C3(O)CC4OC4C(OC(C)=O)C23C)C2CC(O)C(C(C)C3CC(C)=C(CO)C(=O)O3)C12C.
What is the InChIKey of [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate?
The InChIKey is LIEJWRQNKMQXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-28,33,36,38H,7-11H2,1-6H3.
What are the key properties of [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate?
[10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate has a molecular weight of 604.69 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [10-acetyloxy-5,17-dihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate is sourced from PubChem (CID 73235291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).