(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one

C35H65NO12 — CID 157181504

About (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one

(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one (PubChem CID 157181504) has the molecular formula C35H65NO12 and a molecular weight of 691.90 g/mol. Its IUPAC name is (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one.

Molecular Properties

• Compound Name: (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one
• PubChem CID: 157181504
• Molecular Formula: C35H65NO12
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.45
• IUPAC Name: (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one
• SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)CCCN(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C35H65NO12/c1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(39)20-17-21-36(2)3)45-35-33(31(43)29(41)27(23-38)47-35)48-34-32(44)30(42)28(40)26(22-37)46-34/h4-5,24,26-35,37-38,40-44H,6-23H2,1-3H3/b5-4-
• InChIKey: SVXNZXSDNZXMET-PLNGDYQASA-N
• XLogP: 1.55
• TPSA: 198.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one?

The IUPAC name of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one (CID 157181504) is (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one.

What is the SMILES notation for (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one?

The canonical SMILES for (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one is CC(CCCCCC/C=C\CCCCCCCC(=O)CCCN(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one?

The InChIKey is SVXNZXSDNZXMET-PLNGDYQASA-N. The full InChI is InChI=1S/C35H65NO12/c1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(39)20-17-21-36(2)3)45-35-33(31(43)29(41)27(23-38)47-35)48-34-32(44)30(42)28(40)26(22-37)46-34/h4-5,24,26-35,37-38,40-44H,6-23H2,1-3H3/b5-4-.

What are the key properties of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one?

(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one has a molecular weight of 691.90 g/mol, XLogP of 1.55, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one is sourced from PubChem (CID 157181504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).