[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate

C31H36ClN3O8S — CID 166713682

IUPAC[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate
SMILESC=C1C(O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C\C(=O)NCc1ccc(Cn3c(=O)sn(CCCl)c3=O)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C31H36ClN3O8S/c1-19-23-10-9-22(4-3-13-31(2)27(43-31)26(23)42-28(19)38)18-41-25(37)12-11-24(36)33-16-20-5-7-21(8-6-20)17-34-29(39)35(15-14-32)44-30(34)40/h4-8,11-12,23,26-28,38H,1,3,9-10,13-18H2,2H3,(H,33,36)/b12-11-,22-4+/t23-,26-,27-,28?,31+/m0/s1
InChIKeySWHGIJWVCLYEGG-DOQVBGAGSA-N
MW646.16 g/mol
LogP2.62
Rot. Bonds10

About [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate

[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate (PubChem CID 166713682) has the molecular formula C31H36ClN3O8S and a molecular weight of 646.16 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate
PubChem CID166713682
Molecular FormulaC31H36ClN3O8S
Molecular Weight646.16 g/mol
Exact Mass645.19
IUPAC Name[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate
SMILESC=C1C(O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C\C(=O)NCc1ccc(Cn3c(=O)sn(CCCl)c3=O)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C31H36ClN3O8S/c1-19-23-10-9-22(4-3-13-31(2)27(43-31)26(23)42-28(19)38)18-41-25(37)12-11-24(36)33-16-20-5-7-21(8-6-20)17-34-29(39)35(15-14-32)44-30(34)40/h4-8,11-12,23,26-28,38H,1,3,9-10,13-18H2,2H3,(H,33,36)/b12-11-,22-4+/t23-,26-,27-,28?,31+/m0/s1
InChIKeySWHGIJWVCLYEGG-DOQVBGAGSA-N
XLogP2.62
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.16
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate (CID 166713682) is [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate is C=C1C(O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C\C(=O)NCc1ccc(Cn3c(=O)sn(CCCl)c3=O)cc1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate?
The InChIKey is SWHGIJWVCLYEGG-DOQVBGAGSA-N. The full InChI is InChI=1S/C31H36ClN3O8S/c1-19-23-10-9-22(4-3-13-31(2)27(43-31)26(23)42-28(19)38)18-41-25(37)12-11-24(36)33-16-20-5-7-21(8-6-20)17-34-29(39)35(15-14-32)44-30(34)40/h4-8,11-12,23,26-28,38H,1,3,9-10,13-18H2,2H3,(H,33,36)/b12-11-,22-4+/t23-,26-,27-,28?,31+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate?
[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate has a molecular weight of 646.16 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 166713682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).