(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

C27H44N2O4S — CID 118141707

IUPAC(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
SMILESC/C(=C\c1csc(C)n1)[C@@H]1CCC(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C27H44N2O4S/c1-16-9-8-10-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h13,15-17,19,22-23,25,30,32H,8-12,14H2,1-7H3,(H,29,31)/b18-13+/t16?,17-,19+,22-,23-,25-/m0/s1
InChIKeyKBQJHLVSSJTWPY-HPHJOUOXSA-N
MW492.73 g/mol
LogP4.92
Rot. Bonds2

About (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

(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 (PubChem CID 118141707) has the molecular formula C27H44N2O4S and a molecular weight of 492.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118141707
Molecular FormulaC27H44N2O4S
Molecular Weight492.73 g/mol
Exact Mass492.30
IUPAC Name(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
SMILESC/C(=C\c1csc(C)n1)[C@@H]1CCC(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C27H44N2O4S/c1-16-9-8-10-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h13,15-17,19,22-23,25,30,32H,8-12,14H2,1-7H3,(H,29,31)/b18-13+/t16?,17-,19+,22-,23-,25-/m0/s1
InChIKeyKBQJHLVSSJTWPY-HPHJOUOXSA-N
XLogP4.92
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1csc(C)n1)[C@@H]1CCC(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.
What is the InChIKey of (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?
The InChIKey is KBQJHLVSSJTWPY-HPHJOUOXSA-N. The full InChI is InChI=1S/C27H44N2O4S/c1-16-9-8-10-17(2)25(32)19(4)26(33)27(6,7)23(30)14-24(31)29-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h13,15-17,19,22-23,25,30,32H,8-12,14H2,1-7H3,(H,29,31)/b18-13+/t16?,17-,19+,22-,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.73 g/mol, XLogP of 4.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118141707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).