[(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate

C30H48N2O5S — CID 86290700

IUPAC[(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CN(C(=O)[C@H](N)C(C)C)C2)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H48N2O5S/c1-8-28(6)13-22(37-23(34)16-38-20-14-32(15-20)27(36)24(31)17(2)3)29(7)18(4)9-11-30(19(5)26(28)35)12-10-21(33)25(29)30/h8,17-20,22,24-26,35H,1,9-16,31H2,2-7H3/t18?,19-,22+,24+,25?,26-,28+,29-,30-/m0/s1
InChIKeyHQLVNANJMIGNJX-CZXBGIKESA-N
MW548.79 g/mol
LogP3.82
Rot. Bonds7

About [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate

[(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate (PubChem CID 86290700) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate
PubChem CID86290700
Molecular FormulaC30H48N2O5S
Molecular Weight548.79 g/mol
Exact Mass548.33
IUPAC Name[(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CN(C(=O)[C@H](N)C(C)C)C2)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H48N2O5S/c1-8-28(6)13-22(37-23(34)16-38-20-14-32(15-20)27(36)24(31)17(2)3)29(7)18(4)9-11-30(19(5)26(28)35)12-10-21(33)25(29)30/h8,17-20,22,24-26,35H,1,9-16,31H2,2-7H3/t18?,19-,22+,24+,25?,26-,28+,29-,30-/m0/s1
InChIKeyHQLVNANJMIGNJX-CZXBGIKESA-N
XLogP3.82
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.79
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate?
The IUPAC name of [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate (CID 86290700) is [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate.
What is the SMILES notation for [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate?
The canonical SMILES for [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CN(C(=O)[C@H](N)C(C)C)C2)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate?
The InChIKey is HQLVNANJMIGNJX-CZXBGIKESA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-8-28(6)13-22(37-23(34)16-38-20-14-32(15-20)27(36)24(31)17(2)3)29(7)18(4)9-11-30(19(5)26(28)35)12-10-21(33)25(29)30/h8,17-20,22,24-26,35H,1,9-16,31H2,2-7H3/t18?,19-,22+,24+,25?,26-,28+,29-,30-/m0/s1.
What are the key properties of [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate?
[(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate has a molecular weight of 548.79 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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-[1-[(2R)-2-amino-3-methylbutanoyl]azetidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86290700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).