[(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate

C23H36O5 — CID 142558042

IUPAC[(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate
SMILESCC[C@]1(C)CC2(C)C3CCC4(CCC(=O)C4C3(C)[C@@H]2OC(=O)CO)[C@@H](C)C1O
InChIInChI=1S/C23H36O5/c1-6-20(3)12-21(4)15-8-10-23(13(2)18(20)27)9-7-14(25)17(23)22(15,5)19(21)28-16(26)11-24/h13,15,17-19,24,27H,6-12H2,1-5H3/t13-,15?,17?,18?,19+,20+,21?,22?,23?/m0/s1
InChIKeyKXXLVZYMFNPAMY-WHDBQJMTSA-N
MW392.54 g/mol
LogP3.11
Rot. Bonds3

About [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate

[(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate (PubChem CID 142558042) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate
PubChem CID142558042
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate
SMILESCC[C@]1(C)CC2(C)C3CCC4(CCC(=O)C4C3(C)[C@@H]2OC(=O)CO)[C@@H](C)C1O
InChIInChI=1S/C23H36O5/c1-6-20(3)12-21(4)15-8-10-23(13(2)18(20)27)9-7-14(25)17(23)22(15,5)19(21)28-16(26)11-24/h13,15,17-19,24,27H,6-12H2,1-5H3/t13-,15?,17?,18?,19+,20+,21?,22?,23?/m0/s1
InChIKeyKXXLVZYMFNPAMY-WHDBQJMTSA-N
XLogP3.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 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
[(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
(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 70992287
[(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,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
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,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,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3S)-1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate
CID 137348156
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

Frequently Asked Questions

What is the IUPAC name of [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate?
The IUPAC name of [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate (CID 142558042) is [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate.
What is the SMILES notation for [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate?
The canonical SMILES for [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate is CC[C@]1(C)CC2(C)C3CCC4(CCC(=O)C4C3(C)[C@@H]2OC(=O)CO)[C@@H](C)C1O.
What is the InChIKey of [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate?
The InChIKey is KXXLVZYMFNPAMY-WHDBQJMTSA-N. The full InChI is InChI=1S/C23H36O5/c1-6-20(3)12-21(4)15-8-10-23(13(2)18(20)27)9-7-14(25)17(23)22(15,5)19(21)28-16(26)11-24/h13,15,17-19,24,27H,6-12H2,1-5H3/t13-,15?,17?,18?,19+,20+,21?,22?,23?/m0/s1.
What are the key properties of [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate?
[(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate has a molecular weight of 392.54 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10R,12R)-10-ethyl-11-hydroxy-6,8,10,12-tetramethyl-4-oxo-7-tetracyclo[6.4.3.01,5.06,15]pentadecanyl] 2-hydroxyacetate is sourced from PubChem (CID 142558042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).