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

C29H40O4S2 — CID 59516032

IUPAC[(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CS)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H40O4S2/c1-6-27(4)15-23(33-24(31)17-35-21-9-7-8-20(14-21)16-34)28(5)18(2)10-12-29(19(3)26(27)32)13-11-22(30)25(28)29/h6-9,14,18-19,23,25-26,32,34H,1,10-13,15-17H2,2-5H3/t18?,19-,23+,25?,26-,27+,28-,29?/m0/s1
InChIKeyWIPMDXAZCWOGKA-VENPPMLCSA-N
MW516.77 g/mol
LogP6.11
Rot. Bonds6

About [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate

[(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate (PubChem CID 59516032) has the molecular formula C29H40O4S2 and a molecular weight of 516.77 g/mol. Its IUPAC name is [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate
PubChem CID59516032
Molecular FormulaC29H40O4S2
Molecular Weight516.77 g/mol
Exact Mass516.24
IUPAC Name[(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CS)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H40O4S2/c1-6-27(4)15-23(33-24(31)17-35-21-9-7-8-20(14-21)16-34)28(5)18(2)10-12-29(19(3)26(27)32)13-11-22(30)25(28)29/h6-9,14,18-19,23,25-26,32,34H,1,10-13,15-17H2,2-5H3/t18?,19-,23+,25?,26-,27+,28-,29?/m0/s1
InChIKeyWIPMDXAZCWOGKA-VENPPMLCSA-N
XLogP6.11
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate?
The IUPAC name of [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate (CID 59516032) is [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate?
The canonical SMILES for [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CS)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate?
The InChIKey is WIPMDXAZCWOGKA-VENPPMLCSA-N. The full InChI is InChI=1S/C29H40O4S2/c1-6-27(4)15-23(33-24(31)17-35-21-9-7-8-20(14-21)16-34)28(5)18(2)10-12-29(19(3)26(27)32)13-11-22(30)25(28)29/h6-9,14,18-19,23,25-26,32,34H,1,10-13,15-17H2,2-5H3/t18?,19-,23+,25?,26-,27+,28-,29?/m0/s1.
What are the key properties of [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate?
[(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate has a molecular weight of 516.77 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[3-(sulfanylmethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 59516032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).