[(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate

C30H45NO7S — CID 46181802

IUPAC[(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@@H](NC=O)CC[C@H]2OC=O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H45NO7S/c1-6-28(4)14-24(38-25(35)15-39-23-13-20(31-16-32)7-8-22(23)37-17-33)29(5)18(2)9-11-30(19(3)27(28)36)12-10-21(34)26(29)30/h6,16-20,22-24,26-27,36H,1,7-15H2,2-5H3,(H,31,32)/t18?,19-,20-,22+,23+,24+,26-,27-,28+,29-,30?/m0/s1
InChIKeyLHRSZQWILIMUFZ-GWPNQOGUSA-N
MW563.76 g/mol
LogP3.83
Rot. Bonds9

About [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate

[(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate (PubChem CID 46181802) has the molecular formula C30H45NO7S and a molecular weight of 563.76 g/mol. Its IUPAC name is [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate.

Molecular Properties

Compound Name[(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate
PubChem CID46181802
Molecular FormulaC30H45NO7S
Molecular Weight563.76 g/mol
Exact Mass563.29
IUPAC Name[(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@@H](NC=O)CC[C@H]2OC=O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H45NO7S/c1-6-28(4)14-24(38-25(35)15-39-23-13-20(31-16-32)7-8-22(23)37-17-33)29(5)18(2)9-11-30(19(3)27(28)36)12-10-21(34)26(29)30/h6,16-20,22-24,26-27,36H,1,7-15H2,2-5H3,(H,31,32)/t18?,19-,20-,22+,23+,24+,26-,27-,28+,29-,30?/m0/s1
InChIKeyLHRSZQWILIMUFZ-GWPNQOGUSA-N
XLogP3.83
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate?
The IUPAC name of [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate (CID 46181802) is [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate.
What is the SMILES notation for [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate?
The canonical SMILES for [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@@H](NC=O)CC[C@H]2OC=O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate?
The InChIKey is LHRSZQWILIMUFZ-GWPNQOGUSA-N. The full InChI is InChI=1S/C30H45NO7S/c1-6-28(4)14-24(38-25(35)15-39-23-13-20(31-16-32)7-8-22(23)37-17-33)29(5)18(2)9-11-30(19(3)27(28)36)12-10-21(34)26(29)30/h6,16-20,22-24,26-27,36H,1,7-15H2,2-5H3,(H,31,32)/t18?,19-,20-,22+,23+,24+,26-,27-,28+,29-,30?/m0/s1.
What are the key properties of [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate?
[(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate has a molecular weight of 563.76 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate is sourced from PubChem (CID 46181802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).