[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate

C22H28O7 — CID 10835061

IUPAC[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@@H]23)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]12O
InChIInChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
InChIKeyWIKUZWCBCFNRHH-ZCQRYNMDSA-N
MW404.46 g/mol
LogP1.94
Rot. Bonds1

About [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate

[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate (PubChem CID 10835061) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
PubChem CID10835061
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@@H]23)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]12O
InChIInChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
InChIKeyWIKUZWCBCFNRHH-ZCQRYNMDSA-N
XLogP1.94
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate?
The IUPAC name of [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate (CID 10835061) is [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate.
What is the SMILES notation for [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate?
The canonical SMILES for [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@@H]23)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]12O.
What is the InChIKey of [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate?
The InChIKey is WIKUZWCBCFNRHH-ZCQRYNMDSA-N. The full InChI is InChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1.
What are the key properties of [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate?
[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate has a molecular weight of 404.46 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate is sourced from PubChem (CID 10835061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).