[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C45H68O16 — CID 51019452

About [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 51019452) has the molecular formula C45H68O16 and a molecular weight of 865.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 51019452
• Molecular Formula: C45H68O16
• Molecular Weight: 865.02 g/mol
• Exact Mass: 864.45
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@H](CC[C@]5(C)C6C(C[C@@H]45)O[C@]4(CC[C@@H](C)CO4)C6C)[C@]32C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C45H68O16/c1-20-11-14-45(54-18-20)21(2)34-31(61-45)17-30-28-10-9-26-15-27(49)16-33(44(26,8)29(28)12-13-43(30,34)7)59-42-40(60-41-37(52)36(51)35(50)22(3)55-41)39(57-25(6)48)38(56-24(5)47)32(58-42)19-53-23(4)46/h9,20-22,27-42,49-52H,10-19H2,1-8H3/t20-,21?,22+,27-,28-,29+,30+,31?,32-,33-,34?,35+,36-,37-,38+,39+,40-,41+,42+,43+,44+,45-/m1/s1
• InChIKey: KYEPMUXDDWZMLX-ORZQOXPTSA-N
• XLogP: 3.07
• TPSA: 215.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.02
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 51019452) is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@H](CC[C@]5(C)C6C(C[C@@H]45)O[C@]4(CC[C@@H](C)CO4)C6C)[C@]32C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is KYEPMUXDDWZMLX-ORZQOXPTSA-N. The full InChI is InChI=1S/C45H68O16/c1-20-11-14-45(54-18-20)21(2)34-31(61-45)17-30-28-10-9-26-15-27(49)16-33(44(26,8)29(28)12-13-43(30,34)7)59-42-40(60-41-37(52)36(51)35(50)22(3)55-41)39(57-25(6)48)38(56-24(5)47)32(58-42)19-53-23(4)46/h9,20-22,27-42,49-52H,10-19H2,1-8H3/t20-,21?,22+,27-,28-,29+,30+,31?,32-,33-,34?,35+,36-,37-,38+,39+,40-,41+,42+,43+,44+,45-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 865.02 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[(1S,2S,5'R,6R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 51019452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).