[(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

C26H45N2O5+ — CID 156676321

IUPAC[(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
SMILESCC[C@@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](CN2CC[NH2+]CC2)[C@@H]1O
InChIInChI=1S/C26H44N2O5/c1-5-24(3)14-20(33-21(31)16-29)25(4)17(2)6-8-26(9-7-19(30)22(25)26)18(23(24)32)15-28-12-10-27-11-13-28/h17-18,20,22-23,27,29,32H,5-16H2,1-4H3/p+1/t17-,18-,20-,22?,23+,24+,25+,26+/m1/s1
InChIKeyMHXXFKQSXAFDQP-SIPTXPAFSA-O
MW465.66 g/mol
LogP0.97
Rot. Bonds5

About [(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

[(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 (PubChem CID 156676321) has the molecular formula C26H45N2O5+ and a molecular weight of 465.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156676321
Molecular FormulaC26H45N2O5+
Molecular Weight465.66 g/mol
Exact Mass465.33
IUPAC Name[(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
SMILESCC[C@@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](CN2CC[NH2+]CC2)[C@@H]1O
InChIInChI=1S/C26H44N2O5/c1-5-24(3)14-20(33-21(31)16-29)25(4)17(2)6-8-26(9-7-19(30)22(25)26)18(23(24)32)15-28-12-10-27-11-13-28/h17-18,20,22-23,27,29,32H,5-16H2,1-4H3/p+1/t17-,18-,20-,22?,23+,24+,25+,26+/m1/s1
InChIKeyMHXXFKQSXAFDQP-SIPTXPAFSA-O
XLogP0.97
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(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,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
[(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
[(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
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,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
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane
CID 165085624
[(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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](CN2CC[NH2+]CC2)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is MHXXFKQSXAFDQP-SIPTXPAFSA-O. The full InChI is InChI=1S/C26H44N2O5/c1-5-24(3)14-20(33-21(31)16-29)25(4)17(2)6-8-26(9-7-19(30)22(25)26)18(23(24)32)15-28-12-10-27-11-13-28/h17-18,20,22-23,27,29,32H,5-16H2,1-4H3/p+1/t17-,18-,20-,22?,23+,24+,25+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 465.66 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156676321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).