12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione

C25H45NO8S — CID 157238836

About 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione

12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione (PubChem CID 157238836) has the molecular formula C25H45NO8S and a molecular weight of 519.70 g/mol. Its IUPAC name is 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione.

Molecular Properties

• Compound Name: 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione
• PubChem CID: 157238836
• Molecular Formula: C25H45NO8S
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.29
• IUPAC Name: 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione
• SMILES: COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCC(=O)CCCCSC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C25H45NO8S/c1-17-23(31)24(32)21(15-27)34-25(17)35-12-8-7-10-19(28)9-5-3-4-6-11-22(30)26-14-20(29)13-18(26)16-33-2/h17-18,20-21,23-25,27,29,31-32H,3-16H2,1-2H3/t17?,18-,20+,21?,23?,24?,25?/m0/s1
• InChIKey: AUYSIXCVBFQJFU-VEJSWHNSSA-N
• XLogP: 1.48
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione?

The IUPAC name of 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione (CID 157238836) is 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione.

What is the SMILES notation for 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione?

The canonical SMILES for 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione is COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCC(=O)CCCCSC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione?

The InChIKey is AUYSIXCVBFQJFU-VEJSWHNSSA-N. The full InChI is InChI=1S/C25H45NO8S/c1-17-23(31)24(32)21(15-27)34-25(17)35-12-8-7-10-19(28)9-5-3-4-6-11-22(30)26-14-20(29)13-18(26)16-33-2/h17-18,20-21,23-25,27,29,31-32H,3-16H2,1-2H3/t17?,18-,20+,21?,23?,24?,25?/m0/s1.

What are the key properties of 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione?

12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione has a molecular weight of 519.70 g/mol, XLogP of 1.48, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyl-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]dodecane-1,8-dione is sourced from PubChem (CID 157238836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).