[(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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate

C30H44N2O6S — CID 72709090

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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2c(N(C)CCNC)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/C30H44N2O6S/c1-8-28(4)15-20(38-21(34)16-39-25-22(23(35)24(25)36)32(7)14-13-31-6)29(5)17(2)9-11-30(18(3)27(28)37)12-10-19(33)26(29)30/h8,17-18,20,26-27,31,37H,1,9-16H2,2-7H3/t17-,18+,20-,26+,27+,28-,29+,30+/m1/s1
InChIKeyWDNBZXXOFLGQET-AGRYBOGKSA-N
MW560.76 g/mol
LogP2.94
Rot. Bonds9

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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate (PubChem CID 72709090) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate
PubChem CID72709090
Molecular FormulaC30H44N2O6S
Molecular Weight560.76 g/mol
Exact Mass560.29
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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2c(N(C)CCNC)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/C30H44N2O6S/c1-8-28(4)15-20(38-21(34)16-39-25-22(23(35)24(25)36)32(7)14-13-31-6)29(5)17(2)9-11-30(18(3)27(28)37)12-10-19(33)26(29)30/h8,17-18,20,26-27,31,37H,1,9-16H2,2-7H3/t17-,18+,20-,26+,27+,28-,29+,30+/m1/s1
InChIKeyWDNBZXXOFLGQET-AGRYBOGKSA-N
XLogP2.94
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 52.94
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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate with MolForge

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Related Compounds

[(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-[methyl-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]amino]acetate
CID 72709333
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
CID 15954755
2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-[2-[[(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]oxy]-2-oxoethyl]sulfanylpropanoic acid
CID 72943849
[(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
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 162657976
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate
CID 58076381
[(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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate
CID 90682507

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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate (CID 72709090) 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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2c(N(C)CCNC)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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate?
The InChIKey is WDNBZXXOFLGQET-AGRYBOGKSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-8-28(4)15-20(38-21(34)16-39-25-22(23(35)24(25)36)32(7)14-13-31-6)29(5)17(2)9-11-30(18(3)27(28)37)12-10-19(33)26(29)30/h8,17-18,20,26-27,31,37H,1,9-16H2,2-7H3/t17-,18+,20-,26+,27+,28-,29+,30+/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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate has a molecular weight of 560.76 g/mol, XLogP of 2.94, 9 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-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate is sourced from PubChem (CID 72709090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).