[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate

C34H53N3O5S2 — CID 71470412

IUPAC[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCC)CCC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C34H53N3O5S2/c1-8-15-37(16-9-2)18-27(39)36-31-35-24(20-44-31)19-43-21-28(40)42-26-17-32(6,10-3)30(41)23(5)34-13-11-22(4)33(26,7)29(34)25(38)12-14-34/h10,20,22-23,26,29-30,41H,3,8-9,11-19,21H2,1-2,4-7H3,(H,35,36,39)/t22-,23+,26-,29-,30+,32-,33+,34+/m1/s1
InChIKeyXZNSZFOZGVALPP-HCZDUPOSSA-N
MW647.95 g/mol
LogP6.34
Rot. Bonds13

About [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate

[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate (PubChem CID 71470412) has the molecular formula C34H53N3O5S2 and a molecular weight of 647.95 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate
PubChem CID71470412
Molecular FormulaC34H53N3O5S2
Molecular Weight647.95 g/mol
Exact Mass647.34
IUPAC Name[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCC)CCC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C34H53N3O5S2/c1-8-15-37(16-9-2)18-27(39)36-31-35-24(20-44-31)19-43-21-28(40)42-26-17-32(6,10-3)30(41)23(5)34-13-11-22(4)33(26,7)29(34)25(38)12-14-34/h10,20,22-23,26,29-30,41H,3,8-9,11-19,21H2,1-2,4-7H3,(H,35,36,39)/t22-,23+,26-,29-,30+,32-,33+,34+/m1/s1
InChIKeyXZNSZFOZGVALPP-HCZDUPOSSA-N
XLogP6.34
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.95
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate (CID 71470412) is [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCC)CCC)n2)[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,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
The InChIKey is XZNSZFOZGVALPP-HCZDUPOSSA-N. The full InChI is InChI=1S/C34H53N3O5S2/c1-8-15-37(16-9-2)18-27(39)36-31-35-24(20-44-31)19-43-21-28(40)42-26-17-32(6,10-3)30(41)23(5)34-13-11-22(4)33(26,7)29(34)25(38)12-14-34/h10,20,22-23,26,29-30,41H,3,8-9,11-19,21H2,1-2,4-7H3,(H,35,36,39)/t22-,23+,26-,29-,30+,32-,33+,34+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate has a molecular weight of 647.95 g/mol, XLogP of 6.34, 13 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,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[[2-(dipropylamino)acetyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate is sourced from PubChem (CID 71470412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).