[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C23H34O7 — CID 162920680

IUPAC[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCOCC1C(=O)C23C(O)CC4C(C)(COC(C)=O)CCCC4(C)C2C(=O)CC1C3O
InChIInChI=1S/C23H34O7/c1-12(24)30-11-21(2)6-5-7-22(3)16(21)9-17(26)23-18(22)15(25)8-13(19(23)27)14(10-29-4)20(23)28/h13-14,16-19,26-27H,5-11H2,1-4H3
InChIKeyMIPDTNNJJHAWFF-UHFFFAOYSA-N
MW422.52 g/mol
LogP1.52
Rot. Bonds4

About [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 162920680) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID162920680
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCOCC1C(=O)C23C(O)CC4C(C)(COC(C)=O)CCCC4(C)C2C(=O)CC1C3O
InChIInChI=1S/C23H34O7/c1-12(24)30-11-21(2)6-5-7-22(3)16(21)9-17(26)23-18(22)15(25)8-13(19(23)27)14(10-29-4)20(23)28/h13-14,16-19,26-27H,5-11H2,1-4H3
InChIKeyMIPDTNNJJHAWFF-UHFFFAOYSA-N
XLogP1.52
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
[(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
(1R,2R,4S,5S,9R,10S,12R,13S,14S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-14-(methoxymethyl)-5,9-dimethyl-14-[[(1R,2R,4S,5S,9R,10S,12R,13S,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-11,15-dioxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
CID 56840359
[(1R,4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 163036151
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
[(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
[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 146156779
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(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,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
CID 11166427

Frequently Asked Questions

What is the IUPAC name of [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 162920680) is [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is COCC1C(=O)C23C(O)CC4C(C)(COC(C)=O)CCCC4(C)C2C(=O)CC1C3O.
What is the InChIKey of [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is MIPDTNNJJHAWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-12(24)30-11-21(2)6-5-7-22(3)16(21)9-17(26)23-18(22)15(25)8-13(19(23)27)14(10-29-4)20(23)28/h13-14,16-19,26-27H,5-11H2,1-4H3.
What are the key properties of [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 422.52 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,16-dihydroxy-14-(methoxymethyl)-5,9-dimethyl-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 162920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).