(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

C27H41NO5S — CID 90831516

IUPAC(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC1=CC[C@@H](C(C)Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1
InChIInChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,15,17-19,22-23,25,29,31H,9,12-14H2,1-7H3/t17-,18?,19+,22-,23-,25-/m0/s1
InChIKeyIKQGZYKHHGULSV-AZKLIFGFSA-N
MW491.69 g/mol
LogP4.82
Rot. Bonds3

About (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 90831516) has the molecular formula C27H41NO5S and a molecular weight of 491.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID90831516
Molecular FormulaC27H41NO5S
Molecular Weight491.69 g/mol
Exact Mass491.27
IUPAC Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC1=CC[C@@H](C(C)Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1
InChIInChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,15,17-19,22-23,25,29,31H,9,12-14H2,1-7H3/t17-,18?,19+,22-,23-,25-/m0/s1
InChIKeyIKQGZYKHHGULSV-AZKLIFGFSA-N
XLogP4.82
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 54.82
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-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-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-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 90831516) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC1=CC[C@@H](C(C)Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C=CC1.
What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is IKQGZYKHHGULSV-AZKLIFGFSA-N. The full InChI is InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,15,17-19,22-23,25,29,31H,9,12-14H2,1-7H3/t17-,18?,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-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 491.69 g/mol, XLogP of 4.82, 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-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 90831516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).