[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate

C36H42N3O4S2+ — CID 176752391

IUPAC[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3cc[n+](Cc4ccc(C#N)cc4)cc3s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C36H42N3O4S2/c1-6-34(4)17-29(35(5)22(2)11-14-36(23(3)32(34)42)15-12-27(40)31(35)36)43-30(41)21-44-33-38-26-13-16-39(20-28(26)45-33)19-25-9-7-24(18-37)8-10-25/h6-10,13,16,20,22-23,29,31-32,42H,1,11-12,14-15,17,19,21H2,2-5H3/q+1/t22-,23+,29-,31+,32+,34-,35+,36+/m1/s1
InChIKeyDJCCFFZUEFQEOM-OKAUQARNSA-N
MW644.88 g/mol
LogP6.50
Rot. Bonds7

About [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate

[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate (PubChem CID 176752391) has the molecular formula C36H42N3O4S2+ and a molecular weight of 644.88 g/mol. Its IUPAC name is [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate
PubChem CID176752391
Molecular FormulaC36H42N3O4S2+
Molecular Weight644.88 g/mol
Exact Mass644.26
IUPAC Name[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3cc[n+](Cc4ccc(C#N)cc4)cc3s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C36H42N3O4S2/c1-6-34(4)17-29(35(5)22(2)11-14-36(23(3)32(34)42)15-12-27(40)31(35)36)43-30(41)21-44-33-38-26-13-16-39(20-28(26)45-33)19-25-9-7-24(18-37)8-10-25/h6-10,13,16,20,22-23,29,31-32,42H,1,11-12,14-15,17,19,21H2,2-5H3/q+1/t22-,23+,29-,31+,32+,34-,35+,36+/m1/s1
InChIKeyDJCCFFZUEFQEOM-OKAUQARNSA-N
XLogP6.50
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate?
The IUPAC name of [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate (CID 176752391) is [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate.
What is the SMILES notation for [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate?
The canonical SMILES for [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3cc[n+](Cc4ccc(C#N)cc4)cc3s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate?
The InChIKey is DJCCFFZUEFQEOM-OKAUQARNSA-N. The full InChI is InChI=1S/C36H42N3O4S2/c1-6-34(4)17-29(35(5)22(2)11-14-36(23(3)32(34)42)15-12-27(40)31(35)36)43-30(41)21-44-33-38-26-13-16-39(20-28(26)45-33)19-25-9-7-24(18-37)8-10-25/h6-10,13,16,20,22-23,29,31-32,42H,1,11-12,14-15,17,19,21H2,2-5H3/q+1/t22-,23+,29-,31+,32+,34-,35+,36+/m1/s1.
What are the key properties of [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate?
[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate has a molecular weight of 644.88 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate is sourced from PubChem (CID 176752391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).