[(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C43H66O15 — CID 23843926

About [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 23843926) has the molecular formula C43H66O15 and a molecular weight of 822.99 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 23843926
• Molecular Formula: C43H66O15
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.44
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-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]4C5C[C@@H]6O[C@]7(CCC(C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CCC4[C@]32C)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C43H66O15/c1-19-10-13-43(52-17-19)20(2)32-29(58-43)16-28-26-9-8-24-14-25(46)15-31(42(24,7)27(26)11-12-41(28,32)6)56-40-38(57-39-35(49)34(48)33(47)21(3)53-39)36(50)37(54-23(5)45)30(55-40)18-51-22(4)44/h8,19-21,25-40,46-50H,9-18H2,1-7H3/t19?,20-,21+,25-,26+,27?,28?,29-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+/m0/s1
• InChIKey: CLADHKARXZAKJF-AJLZTLRPSA-N
• XLogP: 2.50
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 23843926) is [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-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]4C5C[C@@H]6O[C@]7(CCC(C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CCC4[C@]32C)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CLADHKARXZAKJF-AJLZTLRPSA-N. The full InChI is InChI=1S/C43H66O15/c1-19-10-13-43(52-17-19)20(2)32-29(58-43)16-28-26-9-8-24-14-25(46)15-31(42(24,7)27(26)11-12-41(28,32)6)56-40-38(57-39-35(49)34(48)33(47)21(3)53-39)36(50)37(54-23(5)45)30(55-40)18-51-22(4)44/h8,19-21,25-40,46-50H,9-18H2,1-7H3/t19?,20-,21+,25-,26+,27?,28?,29-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 822.99 g/mol, XLogP of 2.50, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-hydroxy-6-[(1S,4S,6R,7S,8R,9S,13R,14R,16S)-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-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 23843926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).