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

C32H47NO6S2 — CID 72944067

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-ethylsulfanyl-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(SCC)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/C32H47NO6S2/c1-9-30(7)15-21(31(8)18(3)11-13-32(19(4)28(30)38)14-12-20(34)27(31)32)39-22(35)16-41-29(5,6)17-33-23-24(36)25(37)26(23)40-10-2/h9,18-19,21,27-28,33,38H,1,10-17H2,2-8H3/t18-,19+,21-,27+,28+,30-,31+,32+/m1/s1
InChIKeyZHBXVOLGBWVRNY-HRRMIOOVSA-N
MW605.86 g/mol
LogP5.22
Rot. Bonds10

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-ethylsulfanyl-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-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate (PubChem CID 72944067) has the molecular formula C32H47NO6S2 and a molecular weight of 605.86 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-ethylsulfanyl-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-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate
PubChem CID72944067
Molecular FormulaC32H47NO6S2
Molecular Weight605.86 g/mol
Exact Mass605.28
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-ethylsulfanyl-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(SCC)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/C32H47NO6S2/c1-9-30(7)15-21(31(8)18(3)11-13-32(19(4)28(30)38)14-12-20(34)27(31)32)39-22(35)16-41-29(5,6)17-33-23-24(36)25(37)26(23)40-10-2/h9,18-19,21,27-28,33,38H,1,10-17H2,2-8H3/t18-,19+,21-,27+,28+,30-,31+,32+/m1/s1
InChIKeyZHBXVOLGBWVRNY-HRRMIOOVSA-N
XLogP5.22
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate (CID 72944067) 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-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-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(SCC)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-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate?
The InChIKey is ZHBXVOLGBWVRNY-HRRMIOOVSA-N. The full InChI is InChI=1S/C32H47NO6S2/c1-9-30(7)15-21(31(8)18(3)11-13-32(19(4)28(30)38)14-12-20(34)27(31)32)39-22(35)16-41-29(5,6)17-33-23-24(36)25(37)26(23)40-10-2/h9,18-19,21,27-28,33,38H,1,10-17H2,2-8H3/t18-,19+,21-,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-ethylsulfanyl-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-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate has a molecular weight of 605.86 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate is sourced from PubChem (CID 72944067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).