[(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane

C28H61N2O6P — CID 143418498

About [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane

[(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane (PubChem CID 143418498) has the molecular formula C28H61N2O6P and a molecular weight of 552.78 g/mol. Its IUPAC name is [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane.

Molecular Properties

• Compound Name: [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane
• PubChem CID: 143418498
• Molecular Formula: C28H61N2O6P
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.43
• IUPAC Name: [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane
• SMILES: CC.CC.CC.CC.CC1C(=O)CC[C@](C)(OC#N)C[C@@H](C)CN(C)C(C)C(O)C(O)COC1=O.CP
• InChI: InChI=1S/C19H32N2O6.4C2H6.CH5P/c1-12-8-19(4,27-11-20)7-6-15(22)13(2)18(25)26-10-16(23)17(24)14(3)21(5)9-12;5*1-2/h12-14,16-17,23-24H,6-10H2,1-5H3;4*1-2H3;2H2,1H3/t12-,13?,14?,16?,17?,19+;;;;;/m1...../s1
• InChIKey: CKQWHKJSWWWVBQ-KGNROJKSSA-N
• XLogP: 5.45
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane?

The IUPAC name of [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane (CID 143418498) is [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane.

What is the SMILES notation for [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane?

The canonical SMILES for [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane is CC.CC.CC.CC.CC1C(=O)CC[C@](C)(OC#N)C[C@@H](C)CN(C)C(C)C(O)C(O)COC1=O.CP.

What is the InChIKey of [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane?

The InChIKey is CKQWHKJSWWWVBQ-KGNROJKSSA-N. The full InChI is InChI=1S/C19H32N2O6.4C2H6.CH5P/c1-12-8-19(4,27-11-20)7-6-15(22)13(2)18(25)26-10-16(23)17(24)14(3)21(5)9-12;5*1-2/h12-14,16-17,23-24H,6-10H2,1-5H3;4*1-2H3;2H2,1H3/t12-,13?,14?,16?,17?,19+;;;;;/m1...../s1.

What are the key properties of [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane?

[(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane has a molecular weight of 552.78 g/mol, XLogP of 5.45, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,10S)-3,4-dihydroxy-5,6,8,10,14-pentamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-10-yl] cyanate;ethane;methylphosphane is sourced from PubChem (CID 143418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).