[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

C22H36O7 — CID 158212654

IUPAC[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
SMILESCC[C@]1(CO)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C22H36O7/c1-4-21(12-25)9-16(29-17(27)11-24)20(3)13(2)5-7-22(14(10-23)19(21)28)8-6-15(26)18(20)22/h13-14,16,18-19,23-25,28H,4-12H2,1-3H3/t13-,14+,16-,18?,19+,20+,21-,22+/m1/s1
InChIKeyXIZFAOSKZPTJPV-GAUPNRSLSA-N
MW412.52 g/mol
LogP1.05
Rot. Bonds5

About [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate (PubChem CID 158212654) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
PubChem CID158212654
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
SMILESCC[C@]1(CO)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C22H36O7/c1-4-21(12-25)9-16(29-17(27)11-24)20(3)13(2)5-7-22(14(10-23)19(21)28)8-6-15(26)18(20)22/h13-14,16,18-19,23-25,28H,4-12H2,1-3H3/t13-,14+,16-,18?,19+,20+,21-,22+/m1/s1
InChIKeyXIZFAOSKZPTJPV-GAUPNRSLSA-N
XLogP1.05
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate with MolForge

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Related Compounds

[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 124936064
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-4,7,14-trimethyl-9-oxo-2-(piperazin-4-ium-1-ylmethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 156676321
[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 158102385
[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-phosphanyloxyacetate
CID 162090659
tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate
CID 160848176
ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
CID 142558023
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(1S,2R,3S,4S,5S,6S,7R,8R,14R)-4-ethenyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-2,4,7,14-tetramethyl-9-oxo-5-tricyclo[5.4.3.01,8]tetradecanyl]azanium;[(1R,2R,3S,4R,6R,7R,8R,13R,14S)-4-ethenyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-2,4,7,14-tetramethyl-9-oxo-13-tricyclo[5.4.3.01,8]tetradecanyl]azanium;[(1R,2R,3S,4S,6R,7R,8R,13R,14S)-4-ethenyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-2,4,7,14-tetramethyl-9-oxo-13-tricyclo[5.4.3.01,8]tetradecanyl]azanium
CID 164967576

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate (CID 158212654) is [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate is CC[C@]1(CO)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CO)[C@@H]1O.
What is the InChIKey of [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The InChIKey is XIZFAOSKZPTJPV-GAUPNRSLSA-N. The full InChI is InChI=1S/C22H36O7/c1-4-21(12-25)9-16(29-17(27)11-24)20(3)13(2)5-7-22(14(10-23)19(21)28)8-6-15(26)18(20)22/h13-14,16,18-19,23-25,28H,4-12H2,1-3H3/t13-,14+,16-,18?,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate has a molecular weight of 412.52 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate is sourced from PubChem (CID 158212654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).