(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

C27H42N2O4S — CID 90906947

IUPAC(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
SMILESCC(=Cc1csc(C)n1)C1CC=CCCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1C
InChIInChI=1S/C27H42N2O4S/c1-17-12-10-8-9-11-13-22(18(2)14-21-16-34-20(4)28-21)29(7)24(31)15-23(30)27(5,6)26(33)19(3)25(17)32/h9,11,14,16-17,19,22-23,25,30,32H,8,10,12-13,15H2,1-7H3/t17-,19+,22?,23+,25-/m1/s1
InChIKeyVPCFDMBLLWLTTI-ZMKIAYQWSA-N
MW490.71 g/mol
LogP4.79
Rot. Bonds2

About (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 90906947) has the molecular formula C27H42N2O4S and a molecular weight of 490.71 g/mol. Its IUPAC name is (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID90906947
Molecular FormulaC27H42N2O4S
Molecular Weight490.71 g/mol
Exact Mass490.29
IUPAC Name(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
SMILESCC(=Cc1csc(C)n1)C1CC=CCCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1C
InChIInChI=1S/C27H42N2O4S/c1-17-12-10-8-9-11-13-22(18(2)14-21-16-34-20(4)28-21)29(7)24(31)15-23(30)27(5,6)26(33)19(3)25(17)32/h9,11,14,16-17,19,22-23,25,30,32H,8,10,12-13,15H2,1-7H3/t17-,19+,22?,23+,25-/m1/s1
InChIKeyVPCFDMBLLWLTTI-ZMKIAYQWSA-N
XLogP4.79
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.71
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,16S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 91385343
(4R,7S,8R,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(4S,7R,8S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6,10-trione
CID 90935710
(11Z)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-11-ene-2,6,10-trione
CID 142694666
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,16-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141290
(13Z)-4,8-dihydroxy-5,5,7,9,16-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 142645439
4,8-dihydroxy-16-[3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 85315052
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 118141707

Frequently Asked Questions

What is the IUPAC name of (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (CID 90906947) is (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is CC(=Cc1csc(C)n1)C1CC=CCCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1C.
What is the InChIKey of (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is VPCFDMBLLWLTTI-ZMKIAYQWSA-N. The full InChI is InChI=1S/C27H42N2O4S/c1-17-12-10-8-9-11-13-22(18(2)14-21-16-34-20(4)28-21)29(7)24(31)15-23(30)27(5,6)26(33)19(3)25(17)32/h9,11,14,16-17,19,22-23,25,30,32H,8,10,12-13,15H2,1-7H3/t17-,19+,22?,23+,25-/m1/s1.
What are the key properties of (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?
(4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 490.71 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8R,9R)-4,8-dihydroxy-1,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 90906947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).