[(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C29H40O8S — CID 135032953

IUPAC[(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCC(=O)[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H40O8S/c1-17-7-9-21(10-8-17)38(34,35)36-16-24(32)37-23-15-27(5,20(4)30)26(33)19(3)29-13-11-18(2)28(23,6)25(29)22(31)12-14-29/h7-10,18-19,23,25-26,33H,11-16H2,1-6H3/t18-,19+,23-,25+,26+,27+,28+,29+/m1/s1
InChIKeyAUWMGRQIGPLKEY-UQYHEAPPSA-N
MW548.70 g/mol
LogP4.01
Rot. Bonds6

About [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 135032953) has the molecular formula C29H40O8S and a molecular weight of 548.70 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID135032953
Molecular FormulaC29H40O8S
Molecular Weight548.70 g/mol
Exact Mass548.24
IUPAC Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCC(=O)[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H40O8S/c1-17-7-9-21(10-8-17)38(34,35)36-16-24(32)37-23-15-27(5,20(4)30)26(33)19(3)29-13-11-18(2)28(23,6)25(29)22(31)12-14-29/h7-10,18-19,23,25-26,33H,11-16H2,1-6H3/t18-,19+,23-,25+,26+,27+,28+,29+/m1/s1
InChIKeyAUWMGRQIGPLKEY-UQYHEAPPSA-N
XLogP4.01
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 135032953) is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is CC(=O)[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[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,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is AUWMGRQIGPLKEY-UQYHEAPPSA-N. The full InChI is InChI=1S/C29H40O8S/c1-17-7-9-21(10-8-17)38(34,35)36-16-24(32)37-23-15-27(5,20(4)30)26(33)19(3)29-13-11-18(2)28(23,6)25(29)22(31)12-14-29/h7-10,18-19,23,25-26,33H,11-16H2,1-6H3/t18-,19+,23-,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 548.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-acetyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 135032953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).