[(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

C66H108N3O15+3 — CID 164967576

IUPAC[(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
SMILESC=C[C@@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)[C@H]([NH3+])C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@@]1(C)[C@H]([NH3+])[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)[C@H]([NH3+])C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/3C22H35NO5/c1-6-20(4)17(23)19(28-15(26)11-24)21(5)12(2)7-9-22(13(3)18(20)27)10-8-14(25)16(21)22;2*1-6-20(4)10-16(28-17(26)11-24)21(5)12(2)14(23)9-22(13(3)19(20)27)8-7-15(25)18(21)22/h6,12-13,16-19,24,27H,1,7-11,23H2,2-5H3;2*6,12-14,16,18-19,24,27H,1,7-11,23H2,2-5H3/p+3/t12-,13+,16+,17-,18+,19-,20+,21-,22+;12-,13+,14-,16-,18+,19+,20+,21+,22-;12-,13+,14-,16-,18+,19+,20-,21+,22-/m111/s1
InChIKeyCRHIVWOBCLKLDD-PVXIFBPYSA-Q
MW1183.60 g/mol
LogP3.32
Rot. Bonds9

About [(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

[(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 (PubChem CID 164967576) has the molecular formula C66H108N3O15+3 and a molecular weight of 1183.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164967576
Molecular FormulaC66H108N3O15+3
Molecular Weight1183.60 g/mol
Exact Mass1182.78
IUPAC Name[(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
SMILESC=C[C@@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)[C@H]([NH3+])C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@@]1(C)[C@H]([NH3+])[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)[C@H]([NH3+])C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/3C22H35NO5/c1-6-20(4)17(23)19(28-15(26)11-24)21(5)12(2)7-9-22(13(3)18(20)27)10-8-14(25)16(21)22;2*1-6-20(4)10-16(28-17(26)11-24)21(5)12(2)14(23)9-22(13(3)19(20)27)8-7-15(25)18(21)22/h6,12-13,16-19,24,27H,1,7-11,23H2,2-5H3;2*6,12-14,16,18-19,24,27H,1,7-11,23H2,2-5H3/p+3/t12-,13+,16+,17-,18+,19-,20+,21-,22+;12-,13+,14-,16-,18+,19+,20+,21+,22-;12-,13+,14-,16-,18+,19+,20-,21+,22-/m111/s1
InChIKeyCRHIVWOBCLKLDD-PVXIFBPYSA-Q
XLogP3.32
TPSA334.41 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.60
LogP ≤ 53.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,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,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 10117183
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
[(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-(cyclohexylmethylsulfanyl)acetate
CID 58076381
[(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,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
[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-aminocyclohexyl)sulfanylacetate
CID 10206750
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-hydroxy-5-methylcyclohexyl)sulfanylacetate
CID 163530704

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)[C@H]([NH3+])C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@@]1(C)[C@H]([NH3+])[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)[C@H]([NH3+])C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is CRHIVWOBCLKLDD-PVXIFBPYSA-Q. The full InChI is InChI=1S/3C22H35NO5/c1-6-20(4)17(23)19(28-15(26)11-24)21(5)12(2)7-9-22(13(3)18(20)27)10-8-14(25)16(21)22;2*1-6-20(4)10-16(28-17(26)11-24)21(5)12(2)14(23)9-22(13(3)19(20)27)8-7-15(25)18(21)22/h6,12-13,16-19,24,27H,1,7-11,23H2,2-5H3;2*6,12-14,16,18-19,24,27H,1,7-11,23H2,2-5H3/p+3/t12-,13+,16+,17-,18+,19-,20+,21-,22+;12-,13+,14-,16-,18+,19+,20+,21+,22-;12-,13+,14-,16-,18+,19+,20-,21+,22-/m111/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1183.60 g/mol, XLogP of 3.32, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164967576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).