[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium

C27H45N3O12SY — CID 168847517

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium (PubChem CID 168847517) has the molecular formula C27H45N3O12SY and a molecular weight of 724.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium
• PubChem CID: 168847517
• Molecular Formula: C27H45N3O12SY
• Molecular Weight: 724.64 g/mol
• Exact Mass: 724.18
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium
• SMILES: COC[C@H]1C[C@@H](NC(=S)NCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OC)C1O.[Y]
• InChI: InChI=1S/C27H45N3O12S.Y/c1-14(31)29-21-25(41-17(4)34)24(40-16(3)33)20(13-39-15(2)32)42-26(21)38-10-8-7-9-28-27(43)30-19-11-18(12-36-5)22(35)23(19)37-6;/h18-26,35H,7-13H2,1-6H3,(H,29,31)(H2,28,30,43);/t18-,19-,20-,21-,22?,23-,24+,25-,26-;/m1./s1
• InChIKey: YUOZFBDYAWKPSO-IOWJNVDSSA-N
• XLogP: -0.69
• TPSA: 189.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.64
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium (CID 168847517) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium is COC[C@H]1C[C@@H](NC(=S)NCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OC)C1O.[Y].

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium?

The InChIKey is YUOZFBDYAWKPSO-IOWJNVDSSA-N. The full InChI is InChI=1S/C27H45N3O12S.Y/c1-14(31)29-21-25(41-17(4)34)24(40-16(3)33)20(13-39-15(2)32)42-26(21)38-10-8-7-9-28-27(43)30-19-11-18(12-36-5)22(35)23(19)37-6;/h18-26,35H,7-13H2,1-6H3,(H,29,31)(H2,28,30,43);/t18-,19-,20-,21-,22?,23-,24+,25-,26-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium?

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium has a molecular weight of 724.64 g/mol, XLogP of -0.69, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium is sourced from PubChem (CID 168847517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).