[(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate

C46H64O15 — CID 163187957

About [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate

[(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate (PubChem CID 163187957) has the molecular formula C46H64O15 and a molecular weight of 857.00 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
• PubChem CID: 163187957
• Molecular Formula: C46H64O15
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.42
• IUPAC Name: [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
• SMILES: CC(C)=C[C@@H]1[C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@@H](C)[C@H](OC(=O)c7ccc(O)cc7)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C=O)O[C@H]1O
• InChI: InChI=1S/C46H64O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(36(51)35(50)33(19-47)59-44)61-43-38(53)37(52)39(23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,20,22-23,27-40,42-44,47,49-53,55H,11-15,17-19H2,1-5H3/t22-,23+,27+,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40-,42-,43?,44-,45+,46-/m1/s1
• InChIKey: DBISGXLGRVQZTK-CVGQOBPCSA-N
• XLogP: 2.90
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.00
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate?

The IUPAC name of [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate (CID 163187957) is [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate.

What is the SMILES notation for [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate?

The canonical SMILES for [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate is CC(C)=C[C@@H]1[C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@@H](C)[C@H](OC(=O)c7ccc(O)cc7)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C=O)O[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate?

The InChIKey is DBISGXLGRVQZTK-CVGQOBPCSA-N. The full InChI is InChI=1S/C46H64O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(36(51)35(50)33(19-47)59-44)61-43-38(53)37(52)39(23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,20,22-23,27-40,42-44,47,49-53,55H,11-15,17-19H2,1-5H3/t22-,23+,27+,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40-,42-,43?,44-,45+,46-/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate?

[(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate has a molecular weight of 857.00 g/mol, XLogP of 2.90, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate is sourced from PubChem (CID 163187957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).