[(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate

C25H35NO13 — CID 100998819

About [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate

[(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate (PubChem CID 100998819) has the molecular formula C25H35NO13 and a molecular weight of 557.55 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate
• PubChem CID: 100998819
• Molecular Formula: C25H35NO13
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.21
• IUPAC Name: [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate
• SMILES: CC(=O)OCC1=C[C@@H](NC2[C@@H](C)OC[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H35NO13/c1-11-21(24(38-16(6)31)20(10-33-11)35-13(3)28)26-19-8-18(9-34-12(2)27)22(36-14(4)29)25(39-17(7)32)23(19)37-15(5)30/h8,11,19-26H,9-10H2,1-7H3/t11-,19-,20+,21?,22-,23+,24-,25+/m1/s1
• InChIKey: BSGCTRFMYKMIAT-DITOLHNLSA-N
• XLogP: -0.11
• TPSA: 179.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate?

The IUPAC name of [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate (CID 100998819) is [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate?

The canonical SMILES for [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@@H](NC2[C@@H](C)OC[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate?

The InChIKey is BSGCTRFMYKMIAT-DITOLHNLSA-N. The full InChI is InChI=1S/C25H35NO13/c1-11-21(24(38-16(6)31)20(10-33-11)35-13(3)28)26-19-8-18(9-34-12(2)27)22(36-14(4)29)25(39-17(7)32)23(19)37-15(5)30/h8,11,19-26H,9-10H2,1-7H3/t11-,19-,20+,21?,22-,23+,24-,25+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate?

[(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate has a molecular weight of 557.55 g/mol, XLogP of -0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyloxan-3-yl]amino]cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 100998819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).