[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate

C34H50O7S — CID 143853526

IUPAC[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate
SMILESC=CC1[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(OC(=O)CSCc2ccc(OC)cc2)[C@@H](CC)OC(=O)[C@@H]1C
InChIInChI=1S/C34H50O7S/c1-11-28-22(3)17-33(7,39-10)18-23(4)31(36)24(5)19-34(8,29(12-2)40-32(37)25(28)6)41-30(35)21-42-20-26-13-15-27(38-9)16-14-26/h11,13-16,19,22-23,25,28-29H,1,12,17-18,20-21H2,2-10H3/b24-19+/t22-,23-,25-,28?,29-,33+,34+/m1/s1
InChIKeyYZPUBRMUOFBOEO-BVIMFYRCSA-N
MW602.83 g/mol
LogP6.98
Rot. Bonds9

About [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate

[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate (PubChem CID 143853526) has the molecular formula C34H50O7S and a molecular weight of 602.83 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate
PubChem CID143853526
Molecular FormulaC34H50O7S
Molecular Weight602.83 g/mol
Exact Mass602.33
IUPAC Name[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate
SMILESC=CC1[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(OC(=O)CSCc2ccc(OC)cc2)[C@@H](CC)OC(=O)[C@@H]1C
InChIInChI=1S/C34H50O7S/c1-11-28-22(3)17-33(7,39-10)18-23(4)31(36)24(5)19-34(8,29(12-2)40-32(37)25(28)6)41-30(35)21-42-20-26-13-15-27(38-9)16-14-26/h11,13-16,19,22-23,25,28-29H,1,12,17-18,20-21H2,2-10H3/b24-19+/t22-,23-,25-,28?,29-,33+,34+/m1/s1
InChIKeyYZPUBRMUOFBOEO-BVIMFYRCSA-N
XLogP6.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate (CID 143853526) is [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate is C=CC1[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(OC(=O)CSCc2ccc(OC)cc2)[C@@H](CC)OC(=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate?
The InChIKey is YZPUBRMUOFBOEO-BVIMFYRCSA-N. The full InChI is InChI=1S/C34H50O7S/c1-11-28-22(3)17-33(7,39-10)18-23(4)31(36)24(5)19-34(8,29(12-2)40-32(37)25(28)6)41-30(35)21-42-20-26-13-15-27(38-9)16-14-26/h11,13-16,19,22-23,25,28-29H,1,12,17-18,20-21H2,2-10H3/b24-19+/t22-,23-,25-,28?,29-,33+,34+/m1/s1.
What are the key properties of [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate?
[(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate has a molecular weight of 602.83 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,7R,9S,11R,13R)-12-ethenyl-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-[(4-methoxyphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 143853526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).