(3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid

C30H45NO4S — CID 145484627

IUPAC(3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid
SMILESC=CC[C@H](C[C@@H](C)CCCC(C)CCCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C30H45NO4S/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/h7,15-16,18,20-21,24,27,32H,1,8-14,17,19H2,2-6H3,(H,33,34)/t20?,21-,24+,27-/m0/s1
InChIKeyBMZPYCYOLYELTH-SRFOJHRASA-N
MW515.76 g/mol
LogP7.38
Rot. Bonds17

About (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid

(3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid (PubChem CID 145484627) has the molecular formula C30H45NO4S and a molecular weight of 515.76 g/mol. Its IUPAC name is (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid.

Molecular Properties

Compound Name(3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid
PubChem CID145484627
Molecular FormulaC30H45NO4S
Molecular Weight515.76 g/mol
Exact Mass515.31
IUPAC Name(3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid
SMILESC=CC[C@H](C[C@@H](C)CCCC(C)CCCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C30H45NO4S/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/h7,15-16,18,20-21,24,27,32H,1,8-14,17,19H2,2-6H3,(H,33,34)/t20?,21-,24+,27-/m0/s1
InChIKeyBMZPYCYOLYELTH-SRFOJHRASA-N
XLogP7.38
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid?
The IUPAC name of (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid (CID 145484627) is (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid.
What is the SMILES notation for (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid?
The canonical SMILES for (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid is C=CC[C@H](C[C@@H](C)CCCC(C)CCCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid?
The InChIKey is BMZPYCYOLYELTH-SRFOJHRASA-N. The full InChI is InChI=1S/C30H45NO4S/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/h7,15-16,18,20-21,24,27,32H,1,8-14,17,19H2,2-6H3,(H,33,34)/t20?,21-,24+,27-/m0/s1.
What are the key properties of (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid?
(3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid has a molecular weight of 515.76 g/mol, XLogP of 7.38, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadecanoic acid is sourced from PubChem (CID 145484627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).