[(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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate

C33H54N2O6S — CID 46180783

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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CC[C@H](NC(=O)[C@@H](N)C(C)C)C[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H54N2O6S/c1-8-31(6)16-25(32(7)19(4)11-13-33(20(5)29(31)39)14-12-22(36)28(32)33)41-26(38)17-42-24-10-9-21(15-23(24)37)35-30(40)27(34)18(2)3/h8,18-21,23-25,27-29,37,39H,1,9-17,34H2,2-7H3,(H,35,40)/t19?,20-,21-,23-,24-,25+,27-,28-,29-,31+,32-,33?/m0/s1
InChIKeyCCFWENIGPDEKIG-KIQOZGCOSA-N
MW606.87 g/mol
LogP4.01
Rot. Bonds8

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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate (PubChem CID 46180783) has the molecular formula C33H54N2O6S and a molecular weight of 606.87 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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
PubChem CID46180783
Molecular FormulaC33H54N2O6S
Molecular Weight606.87 g/mol
Exact Mass606.37
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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CC[C@H](NC(=O)[C@@H](N)C(C)C)C[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H54N2O6S/c1-8-31(6)16-25(32(7)19(4)11-13-33(20(5)29(31)39)14-12-22(36)28(32)33)41-26(38)17-42-24-10-9-21(15-23(24)37)35-30(40)27(34)18(2)3/h8,18-21,23-25,27-29,37,39H,1,9-17,34H2,2-7H3,(H,35,40)/t19?,20-,21-,23-,24-,25+,27-,28-,29-,31+,32-,33?/m0/s1
InChIKeyCCFWENIGPDEKIG-KIQOZGCOSA-N
XLogP4.01
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.87
LogP ≤ 54.01
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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate (CID 46180783) 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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CC[C@H](NC(=O)[C@@H](N)C(C)C)C[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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate?
The InChIKey is CCFWENIGPDEKIG-KIQOZGCOSA-N. The full InChI is InChI=1S/C33H54N2O6S/c1-8-31(6)16-25(32(7)19(4)11-13-33(20(5)29(31)39)14-12-22(36)28(32)33)41-26(38)17-42-24-10-9-21(15-23(24)37)35-30(40)27(34)18(2)3/h8,18-21,23-25,27-29,37,39H,1,9-17,34H2,2-7H3,(H,35,40)/t19?,20-,21-,23-,24-,25+,27-,28-,29-,31+,32-,33?/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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate has a molecular weight of 606.87 g/mol, XLogP of 4.01, 8 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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate is sourced from PubChem (CID 46180783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).