(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione

C30H41NO5S — CID 68812052

IUPAC(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H41NO5S/c1-7-9-22-28(34)19(3)11-8-10-18(2)12-14-24(21-13-15-25-23(16-21)31-20(4)37-25)36-27(33)17-26(32)30(5,6)29(22)35/h7,12-13,15-16,19,22,24,26,28,32,34H,1,8-11,14,17H2,2-6H3/t19-,22+,24-,26-,28-/m0/s1
InChIKeyVNHUIYWSVAQDTA-HTBNXNCASA-N
MW527.73 g/mol
LogP6.24
Rot. Bonds3

About (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 68812052) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID68812052
Molecular FormulaC30H41NO5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H41NO5S/c1-7-9-22-28(34)19(3)11-8-10-18(2)12-14-24(21-13-15-25-23(16-21)31-20(4)37-25)36-27(33)17-26(32)30(5,6)29(22)35/h7,12-13,15-16,19,22,24,26,28,32,34H,1,8-11,14,17H2,2-6H3/t19-,22+,24-,26-,28-/m0/s1
InChIKeyVNHUIYWSVAQDTA-HTBNXNCASA-N
XLogP6.24
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 68812052) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is VNHUIYWSVAQDTA-HTBNXNCASA-N. The full InChI is InChI=1S/C30H41NO5S/c1-7-9-22-28(34)19(3)11-8-10-18(2)12-14-24(21-13-15-25-23(16-21)31-20(4)37-25)36-27(33)17-26(32)30(5,6)29(22)35/h7,12-13,15-16,19,22,24,26,28,32,34H,1,8-11,14,17H2,2-6H3/t19-,22+,24-,26-,28-/m0/s1.
What are the key properties of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 527.73 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 68812052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).