(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate

C30H42NO4S- — CID 163741367

IUPAC(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate
SMILESC=CCC(C[C@@H](C)CCC/C(C)=C\CCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H43NO4S/c1-7-10-24(29(35)30(5,6)27(32)19-28(33)34)17-21(3)13-8-11-20(2)12-9-14-23-15-16-26-25(18-23)31-22(4)36-26/h7,12,15-16,18,21,24,27,32H,1,8-11,13-14,17,19H2,2-6H3,(H,33,34)/p-1/b20-12-/t21-,24?,27-/m0/s1
InChIKeyLIAQRZXXZPSEND-MVGNMKJWSA-M
MW512.74 g/mol
LogP5.97
Rot. Bonds16

About (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate

(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate (PubChem CID 163741367) has the molecular formula C30H42NO4S- and a molecular weight of 512.74 g/mol. Its IUPAC name is (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate.

Molecular Properties

Compound Name(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate
PubChem CID163741367
Molecular FormulaC30H42NO4S-
Molecular Weight512.74 g/mol
Exact Mass512.28
IUPAC Name(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate
SMILESC=CCC(C[C@@H](C)CCC/C(C)=C\CCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C30H43NO4S/c1-7-10-24(29(35)30(5,6)27(32)19-28(33)34)17-21(3)13-8-11-20(2)12-9-14-23-15-16-26-25(18-23)31-22(4)36-26/h7,12,15-16,18,21,24,27,32H,1,8-11,13-14,17,19H2,2-6H3,(H,33,34)/p-1/b20-12-/t21-,24?,27-/m0/s1
InChIKeyLIAQRZXXZPSEND-MVGNMKJWSA-M
XLogP5.97
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate?
The IUPAC name of (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate (CID 163741367) is (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate.
What is the SMILES notation for (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate?
The canonical SMILES for (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate is C=CCC(C[C@@H](C)CCC/C(C)=C\CCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-].
What is the InChIKey of (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate?
The InChIKey is LIAQRZXXZPSEND-MVGNMKJWSA-M. The full InChI is InChI=1S/C30H43NO4S/c1-7-10-24(29(35)30(5,6)27(32)19-28(33)34)17-21(3)13-8-11-20(2)12-9-14-23-15-16-26-25(18-23)31-22(4)36-26/h7,12,15-16,18,21,24,27,32H,1,8-11,13-14,17,19H2,2-6H3,(H,33,34)/p-1/b20-12-/t21-,24?,27-/m0/s1.
What are the key properties of (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate?
(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate has a molecular weight of 512.74 g/mol, XLogP of 5.97, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate is sourced from PubChem (CID 163741367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).