[(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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate

C31H50N2O6S — CID 46181093

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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H](NC(=O)[C@@H](C)N)CC[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H50N2O6S/c1-7-29(5)15-24(30(6)17(2)10-12-31(18(3)27(29)37)13-11-22(35)26(30)31)39-25(36)16-40-23-14-20(8-9-21(23)34)33-28(38)19(4)32/h7,17-21,23-24,26-27,34,37H,1,8-16,32H2,2-6H3,(H,33,38)/t17?,18-,19+,20+,21-,23+,24+,26-,27-,29+,30-,31?/m0/s1
InChIKeyAGUWUFHKVDNMHN-LOKDAOQCSA-N
MW578.82 g/mol
LogP3.37
Rot. Bonds7

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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate (PubChem CID 46181093) has the molecular formula C31H50N2O6S and a molecular weight of 578.82 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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
PubChem CID46181093
Molecular FormulaC31H50N2O6S
Molecular Weight578.82 g/mol
Exact Mass578.34
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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H](NC(=O)[C@@H](C)N)CC[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H50N2O6S/c1-7-29(5)15-24(30(6)17(2)10-12-31(18(3)27(29)37)13-11-22(35)26(30)31)39-25(36)16-40-23-14-20(8-9-21(23)34)33-28(38)19(4)32/h7,17-21,23-24,26-27,34,37H,1,8-16,32H2,2-6H3,(H,33,38)/t17?,18-,19+,20+,21-,23+,24+,26-,27-,29+,30-,31?/m0/s1
InChIKeyAGUWUFHKVDNMHN-LOKDAOQCSA-N
XLogP3.37
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.82
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate (CID 46181093) 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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H](NC(=O)[C@@H](C)N)CC[C@@H]2O)[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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate?
The InChIKey is AGUWUFHKVDNMHN-LOKDAOQCSA-N. The full InChI is InChI=1S/C31H50N2O6S/c1-7-29(5)15-24(30(6)17(2)10-12-31(18(3)27(29)37)13-11-22(35)26(30)31)39-25(36)16-40-23-14-20(8-9-21(23)34)33-28(38)19(4)32/h7,17-21,23-24,26-27,34,37H,1,8-16,32H2,2-6H3,(H,33,38)/t17?,18-,19+,20+,21-,23+,24+,26-,27-,29+,30-,31?/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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate has a molecular weight of 578.82 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 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,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate is sourced from PubChem (CID 46181093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).