[(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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate

C34H50N2O6S3 — CID 72943610

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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCC2CSCCN2c2c(NCCSC)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/C34H50N2O6S3/c1-7-32(4)16-24(33(5)20(2)8-10-34(21(3)31(32)41)11-9-23(37)30(33)34)42-25(38)19-45-18-22-17-44-15-13-36(22)27-26(28(39)29(27)40)35-12-14-43-6/h7,20-22,24,30-31,35,41H,1,8-19H2,2-6H3/t20-,21+,22?,24-,30+,31+,32-,33+,34+/m1/s1
InChIKeyBRQJMCKHIFJJCG-ZGQHJMPZSA-N
MW678.98 g/mol
LogP4.62
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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate

[(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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate (PubChem CID 72943610) has the molecular formula C34H50N2O6S3 and a molecular weight of 678.98 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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate.

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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate
PubChem CID72943610
Molecular FormulaC34H50N2O6S3
Molecular Weight678.98 g/mol
Exact Mass678.28
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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCC2CSCCN2c2c(NCCSC)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/C34H50N2O6S3/c1-7-32(4)16-24(33(5)20(2)8-10-34(21(3)31(32)41)11-9-23(37)30(33)34)42-25(38)19-45-18-22-17-44-15-13-36(22)27-26(28(39)29(27)40)35-12-14-43-6/h7,20-22,24,30-31,35,41H,1,8-19H2,2-6H3/t20-,21+,22?,24-,30+,31+,32-,33+,34+/m1/s1
InChIKeyBRQJMCKHIFJJCG-ZGQHJMPZSA-N
XLogP4.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.98
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate 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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate?
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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate (CID 72943610) 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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate.
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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate?
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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSCC2CSCCN2c2c(NCCSC)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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate?
The InChIKey is BRQJMCKHIFJJCG-ZGQHJMPZSA-N. The full InChI is InChI=1S/C34H50N2O6S3/c1-7-32(4)16-24(33(5)20(2)8-10-34(21(3)31(32)41)11-9-23(37)30(33)34)42-25(38)19-45-18-22-17-44-15-13-36(22)27-26(28(39)29(27)40)35-12-14-43-6/h7,20-22,24,30-31,35,41H,1,8-19H2,2-6H3/t20-,21+,22?,24-,30+,31+,32-,33+,34+/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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate?
[(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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate has a molecular weight of 678.98 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate is sourced from PubChem (CID 72943610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).