[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate

C28H45NO5S — CID 89176142

IUPAC[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate
SMILESC/C(=C\c1csc(C)n1)[C@H](CC1C[C@H]1CCC[C@H](C)[C@H](O)C(C)C=O)OC(=O)C[C@H](O)C(C)(C)C
InChIInChI=1S/C28H45NO5S/c1-17(27(33)19(3)15-30)9-8-10-21-12-22(21)13-24(18(2)11-23-16-35-20(4)29-23)34-26(32)14-25(31)28(5,6)7/h11,15-17,19,21-22,24-25,27,31,33H,8-10,12-14H2,1-7H3/b18-11+/t17-,19?,21+,22?,24-,25-,27-/m0/s1
InChIKeyFXNBOYDXNYWTFQ-HPAVAGQOSA-N
MW507.74 g/mol
LogP5.59
Rot. Bonds14

About [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate

[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate (PubChem CID 89176142) has the molecular formula C28H45NO5S and a molecular weight of 507.74 g/mol. Its IUPAC name is [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate
PubChem CID89176142
Molecular FormulaC28H45NO5S
Molecular Weight507.74 g/mol
Exact Mass507.30
IUPAC Name[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate
SMILESC/C(=C\c1csc(C)n1)[C@H](CC1C[C@H]1CCC[C@H](C)[C@H](O)C(C)C=O)OC(=O)C[C@H](O)C(C)(C)C
InChIInChI=1S/C28H45NO5S/c1-17(27(33)19(3)15-30)9-8-10-21-12-22(21)13-24(18(2)11-23-16-35-20(4)29-23)34-26(32)14-25(31)28(5,6)7/h11,15-17,19,21-22,24-25,27,31,33H,8-10,12-14H2,1-7H3/b18-11+/t17-,19?,21+,22?,24-,25-,27-/m0/s1
InChIKeyFXNBOYDXNYWTFQ-HPAVAGQOSA-N
XLogP5.59
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate (CID 89176142) is [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate is C/C(=C\c1csc(C)n1)[C@H](CC1C[C@H]1CCC[C@H](C)[C@H](O)C(C)C=O)OC(=O)C[C@H](O)C(C)(C)C.
What is the InChIKey of [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate?
The InChIKey is FXNBOYDXNYWTFQ-HPAVAGQOSA-N. The full InChI is InChI=1S/C28H45NO5S/c1-17(27(33)19(3)15-30)9-8-10-21-12-22(21)13-24(18(2)11-23-16-35-20(4)29-23)34-26(32)14-25(31)28(5,6)7/h11,15-17,19,21-22,24-25,27,31,33H,8-10,12-14H2,1-7H3/b18-11+/t17-,19?,21+,22?,24-,25-,27-/m0/s1.
What are the key properties of [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate?
[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate has a molecular weight of 507.74 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 89176142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).