[(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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate

C35H51N3O6S — CID 72944499

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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCN(c3c(N4CCNCC4)c(=O)c3=O)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C35H51N3O6S/c1-6-33(4)18-25(34(5)21(2)9-11-35(22(3)32(33)43)12-10-24(39)31(34)35)44-26(40)20-45-23-8-7-15-38(19-23)28-27(29(41)30(28)42)37-16-13-36-14-17-37/h6,21-23,25,31-32,36,43H,1,7-20H2,2-5H3/t21-,22+,23?,25-,31+,32+,33-,34+,35+/m1/s1
InChIKeyKNMPQXGAWCAUSA-WKBXBSPFSA-N
MW641.88 g/mol
LogP3.30
Rot. Bonds7

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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate (PubChem CID 72944499) has the molecular formula C35H51N3O6S and a molecular weight of 641.88 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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate
PubChem CID72944499
Molecular FormulaC35H51N3O6S
Molecular Weight641.88 g/mol
Exact Mass641.35
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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCN(c3c(N4CCNCC4)c(=O)c3=O)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C35H51N3O6S/c1-6-33(4)18-25(34(5)21(2)9-11-35(22(3)32(33)43)12-10-24(39)31(34)35)44-26(40)20-45-23-8-7-15-38(19-23)28-27(29(41)30(28)42)37-16-13-36-14-17-37/h6,21-23,25,31-32,36,43H,1,7-20H2,2-5H3/t21-,22+,23?,25-,31+,32+,33-,34+,35+/m1/s1
InChIKeyKNMPQXGAWCAUSA-WKBXBSPFSA-N
XLogP3.30
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate (CID 72944499) 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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCN(c3c(N4CCNCC4)c(=O)c3=O)C2)[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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate?
The InChIKey is KNMPQXGAWCAUSA-WKBXBSPFSA-N. The full InChI is InChI=1S/C35H51N3O6S/c1-6-33(4)18-25(34(5)21(2)9-11-35(22(3)32(33)43)12-10-24(39)31(34)35)44-26(40)20-45-23-8-7-15-38(19-23)28-27(29(41)30(28)42)37-16-13-36-14-17-37/h6,21-23,25,31-32,36,43H,1,7-20H2,2-5H3/t21-,22+,23?,25-,31+,32+,33-,34+,35+/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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate has a molecular weight of 641.88 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[1-(3,4-dioxo-2-piperazin-1-ylcyclobuten-1-yl)piperidin-3-yl]sulfanylacetate is sourced from PubChem (CID 72944499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).