[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

C23H34O7 — CID 162994021

IUPAC[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C23H34O7/c1-12(24)30-15-8-13-9-22(18(25)14(13)10-28-4)16(15)21-7-5-6-20(2,3)17(21)19(26)23(22,27)29-11-21/h13-17,19,26-27H,5-11H2,1-4H3/t13-,14+,15+,16+,17-,19+,21-,22+,23-/m1/s1
InChIKeyVVSBOWDVUWUVCK-RRTBGIBGSA-N
MW422.52 g/mol
LogP1.68
Rot. Bonds3

About [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (PubChem CID 162994021) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID162994021
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C23H34O7/c1-12(24)30-15-8-13-9-22(18(25)14(13)10-28-4)16(15)21-7-5-6-20(2,3)17(21)19(26)23(22,27)29-11-21/h13-17,19,26-27H,5-11H2,1-4H3/t13-,14+,15+,16+,17-,19+,21-,22+,23-/m1/s1
InChIKeyVVSBOWDVUWUVCK-RRTBGIBGSA-N
XLogP1.68
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3R,5R,6S,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697992
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
[(1R,2S,3R,5S,6S,8S,9S,10S,11R,15S)-3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 100937099
[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 163041809
[(1R,2S,4S,5R,6R,8S,9S,10S,11R,12R)-4,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 162941993
[(1S,2S,5R,6S,8S,9S,10S,11R,12R,15R)-9,10,15-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 101223774
[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610560
[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610565
[(1S,2S,5S,6R,8R,9S,10S,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 172653351
[(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 70697976
[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 56673384
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (CID 162994021) is [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2.
What is the InChIKey of [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The InChIKey is VVSBOWDVUWUVCK-RRTBGIBGSA-N. The full InChI is InChI=1S/C23H34O7/c1-12(24)30-15-8-13-9-22(18(25)14(13)10-28-4)16(15)21-7-5-6-20(2,3)17(21)19(26)23(22,27)29-11-21/h13-17,19,26-27H,5-11H2,1-4H3/t13-,14+,15+,16+,17-,19+,21-,22+,23-/m1/s1.
What are the key properties of [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate has a molecular weight of 422.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is sourced from PubChem (CID 162994021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).