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

C33H54N2O6S — CID 44814410

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-[(1S,2S,4S)-4-[[(2R)-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@H](C)CC[C@]3(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+/m1/s1
InChIKeyCCFWENIGPDEKIG-GVFPOYEISA-N
MW606.87 g/mol
LogP4.01
Rot. Bonds8

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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate (PubChem CID 44814410) has the molecular formula C33H54N2O6S and a molecular weight of 606.87 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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
PubChem CID44814410
Molecular FormulaC33H54N2O6S
Molecular Weight606.87 g/mol
Exact Mass606.37
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-[(1S,2S,4S)-4-[[(2R)-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@H](C)CC[C@]3(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+/m1/s1
InChIKeyCCFWENIGPDEKIG-GVFPOYEISA-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 [(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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate (CID 44814410) 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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-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@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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate?
The InChIKey is CCFWENIGPDEKIG-GVFPOYEISA-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+/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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]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-[(1S,2S,4S)-4-[[(2R)-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 [(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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate is sourced from PubChem (CID 44814410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).