12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one

C23H44O9P- — CID 167705535

About 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one

12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one (PubChem CID 167705535) has the molecular formula C23H44O9P- and a molecular weight of 495.57 g/mol. Its IUPAC name is 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one.

Molecular Properties

• Compound Name: 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one
• PubChem CID: 167705535
• Molecular Formula: C23H44O9P-
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.27
• IUPAC Name: 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one
• SMILES: [CH2-]P(=O)(OCCCCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)(C)C
• InChI: InChI=1S/C23H44O9P/c1-23(2,3)33(4,29)31-15-10-7-5-6-8-12-17(25)13-9-11-14-30-22-21(28)20(27)19(26)18(16-24)32-22/h18-22,24,26-28H,4-16H2,1-3H3/q-1/t18?,19-,20+,21?,22+,33?/m1/s1
• InChIKey: ZAWKCPITLZEIPE-SKUFRUGOSA-N
• XLogP: 2.77
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one?

The IUPAC name of 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one (CID 167705535) is 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one.

What is the SMILES notation for 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one?

The canonical SMILES for 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one is [CH2-]P(=O)(OCCCCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)(C)C.

What is the InChIKey of 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one?

The InChIKey is ZAWKCPITLZEIPE-SKUFRUGOSA-N. The full InChI is InChI=1S/C23H44O9P/c1-23(2,3)33(4,29)31-15-10-7-5-6-8-12-17(25)13-9-11-14-30-22-21(28)20(27)19(26)18(16-24)32-22/h18-22,24,26-28H,4-16H2,1-3H3/q-1/t18?,19-,20+,21?,22+,33?/m1/s1.

What are the key properties of 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one?

12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one has a molecular weight of 495.57 g/mol, XLogP of 2.77, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[tert-butyl(methanidyl)phosphoryl]oxy-1-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecan-5-one is sourced from PubChem (CID 167705535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).