[(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate

C26H43NO8S — CID 145399002

IUPAC[(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate
SMILESCC1CCCOC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](OC(=O)CSCC(C=O)NC=O)C(C)CCC1
InChIInChI=1S/C26H43NO8S/c1-17-8-6-10-18(2)24(35-23(32)15-36-14-20(13-28)27-16-29)19(3)25(33)26(4,5)21(30)12-22(31)34-11-7-9-17/h13,16-21,24,30H,6-12,14-15H2,1-5H3,(H,27,29)/t17?,18?,19?,20?,21?,24-/m0/s1
InChIKeyCLCMKRWLXVGJIJ-GFCDBYRKSA-N
MW529.70 g/mol
LogP2.71
Rot. Bonds8

About [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate

[(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate (PubChem CID 145399002) has the molecular formula C26H43NO8S and a molecular weight of 529.70 g/mol. Its IUPAC name is [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate.

Molecular Properties

Compound Name[(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate
PubChem CID145399002
Molecular FormulaC26H43NO8S
Molecular Weight529.70 g/mol
Exact Mass529.27
IUPAC Name[(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate
SMILESCC1CCCOC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](OC(=O)CSCC(C=O)NC=O)C(C)CCC1
InChIInChI=1S/C26H43NO8S/c1-17-8-6-10-18(2)24(35-23(32)15-36-14-20(13-28)27-16-29)19(3)25(33)26(4,5)21(30)12-22(31)34-11-7-9-17/h13,16-21,24,30H,6-12,14-15H2,1-5H3,(H,27,29)/t17?,18?,19?,20?,21?,24-/m0/s1
InChIKeyCLCMKRWLXVGJIJ-GFCDBYRKSA-N
XLogP2.71
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate?
The IUPAC name of [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate (CID 145399002) is [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate.
What is the SMILES notation for [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate?
The canonical SMILES for [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate is CC1CCCOC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](OC(=O)CSCC(C=O)NC=O)C(C)CCC1.
What is the InChIKey of [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate?
The InChIKey is CLCMKRWLXVGJIJ-GFCDBYRKSA-N. The full InChI is InChI=1S/C26H43NO8S/c1-17-8-6-10-18(2)24(35-23(32)15-36-14-20(13-28)27-16-29)19(3)25(33)26(4,5)21(30)12-22(31)34-11-7-9-17/h13,16-21,24,30H,6-12,14-15H2,1-5H3,(H,27,29)/t17?,18?,19?,20?,21?,24-/m0/s1.
What are the key properties of [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate?
[(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate has a molecular weight of 529.70 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-4-hydroxy-5,5,7,9,13-pentamethyl-2,6-dioxo-oxacyclohexadec-8-yl] 2-(2-formamido-3-oxopropyl)sulfanylacetate is sourced from PubChem (CID 145399002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).