[(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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate

C32H47N3O7S — CID 72944290

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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNc2c(NCC(N)=O)c(=O)c2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H47N3O7S/c1-8-30(6)13-20(31(7)17(2)9-11-32(18(3)28(30)41)12-10-19(36)27(31)32)42-22(38)15-43-29(4,5)16-35-24-23(25(39)26(24)40)34-14-21(33)37/h8,17-18,20,27-28,34-35,41H,1,9-16H2,2-7H3,(H2,33,37)/t17-,18+,20-,27+,28+,30-,31+,32+/m1/s1
InChIKeyPSARPUBEZGGCAG-AGIDFFQOSA-N
MW617.81 g/mol
LogP3.01
Rot. Bonds11

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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate (PubChem CID 72944290) has the molecular formula C32H47N3O7S and a molecular weight of 617.81 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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate
PubChem CID72944290
Molecular FormulaC32H47N3O7S
Molecular Weight617.81 g/mol
Exact Mass617.31
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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNc2c(NCC(N)=O)c(=O)c2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H47N3O7S/c1-8-30(6)13-20(31(7)17(2)9-11-32(18(3)28(30)41)12-10-19(36)27(31)32)42-22(38)15-43-29(4,5)16-35-24-23(25(39)26(24)40)34-14-21(33)37/h8,17-18,20,27-28,34-35,41H,1,9-16H2,2-7H3,(H2,33,37)/t17-,18+,20-,27+,28+,30-,31+,32+/m1/s1
InChIKeyPSARPUBEZGGCAG-AGIDFFQOSA-N
XLogP3.01
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.81
LogP ≤ 53.01
H-Bond Donors ≤ 54
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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate (CID 72944290) 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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNc2c(NCC(N)=O)c(=O)c2=O)[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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate?
The InChIKey is PSARPUBEZGGCAG-AGIDFFQOSA-N. The full InChI is InChI=1S/C32H47N3O7S/c1-8-30(6)13-20(31(7)17(2)9-11-32(18(3)28(30)41)12-10-19(36)27(31)32)42-22(38)15-43-29(4,5)16-35-24-23(25(39)26(24)40)34-14-21(33)37/h8,17-18,20,27-28,34-35,41H,1,9-16H2,2-7H3,(H2,33,37)/t17-,18+,20-,27+,28+,30-,31+,32+/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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate has a molecular weight of 617.81 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 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-[[2-[(2-amino-2-oxoethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylpropan-2-yl]sulfanylacetate is sourced from PubChem (CID 72944290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).