[(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-[3-(hydroxymethyl)phenyl]sulfanylacetate

C29H40O5S — CID 16656782

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-[3-(hydroxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/m1/s1
InChIKeyKELRBTWVTDHIHS-KGTFJIFRSA-N
MW500.70 g/mol
LogP5.18
Rot. Bonds6

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-[3-(hydroxymethyl)phenyl]sulfanylacetate

[(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-[3-(hydroxymethyl)phenyl]sulfanylacetate (PubChem CID 16656782) has the molecular formula C29H40O5S and a molecular weight of 500.70 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-[3-(hydroxymethyl)phenyl]sulfanylacetate.

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-[3-(hydroxymethyl)phenyl]sulfanylacetate
PubChem CID16656782
Molecular FormulaC29H40O5S
Molecular Weight500.70 g/mol
Exact Mass500.26
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-[3-(hydroxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/m1/s1
InChIKeyKELRBTWVTDHIHS-KGTFJIFRSA-N
XLogP5.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[3-(hydroxymethyl)phenyl]sulfanylacetate 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-[3-(hydroxymethyl)phenyl]sulfanylacetate?
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-[3-(hydroxymethyl)phenyl]sulfanylacetate (CID 16656782) 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-[3-(hydroxymethyl)phenyl]sulfanylacetate.
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-[3-(hydroxymethyl)phenyl]sulfanylacetate?
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-[3-(hydroxymethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[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-[3-(hydroxymethyl)phenyl]sulfanylacetate?
The InChIKey is KELRBTWVTDHIHS-KGTFJIFRSA-N. The full InChI is InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/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-[3-(hydroxymethyl)phenyl]sulfanylacetate?
[(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-[3-(hydroxymethyl)phenyl]sulfanylacetate has a molecular weight of 500.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-(hydroxymethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 16656782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).