[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate

C48H74O17 — CID 72705925

About [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate

[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate (PubChem CID 72705925) has the molecular formula C48H74O17 and a molecular weight of 923.10 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate
• PubChem CID: 72705925
• Molecular Formula: C48H74O17
• Molecular Weight: 923.10 g/mol
• Exact Mass: 922.49
• IUPAC Name: [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate
• SMILES: CC1C2C(CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H](COC(=O)C8CC8)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2
• InChI: InChI=1S/C48H74O17/c1-21-10-15-48(58-19-21)22(2)33-30(65-48)17-29-27-9-8-25-16-26(11-13-46(25,4)28(27)12-14-47(29,33)5)60-45-41(64-43-38(54)36(52)34(50)23(3)59-43)39(55)40(31(18-49)61-45)63-44-37(53)35(51)32(62-44)20-57-42(56)24-6-7-24/h8,21-24,26-41,43-45,49-55H,6-7,9-20H2,1-5H3/t21-,22?,23+,26+,27?,28?,29?,30?,31-,32+,33?,34+,35+,36-,37-,38-,39+,40-,41-,43-,44-,45-,46+,47+,48-/m1/s1
• InChIKey: YCGGYBUNBPKSFG-DWCLYHLFSA-N
• XLogP: 1.81
• TPSA: 241.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.10
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate (CID 72705925) is [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate.

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

The canonical SMILES for [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate is CC1C2C(CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H](COC(=O)C8CC8)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2.

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

The InChIKey is YCGGYBUNBPKSFG-DWCLYHLFSA-N. The full InChI is InChI=1S/C48H74O17/c1-21-10-15-48(58-19-21)22(2)33-30(65-48)17-29-27-9-8-25-16-26(11-13-46(25,4)28(27)12-14-47(29,33)5)60-45-41(64-43-38(54)36(52)34(50)23(3)59-43)39(55)40(31(18-49)61-45)63-44-37(53)35(51)32(62-44)20-57-42(56)24-6-7-24/h8,21-24,26-41,43-45,49-55H,6-7,9-20H2,1-5H3/t21-,22?,23+,26+,27?,28?,29?,30?,31-,32+,33?,34+,35+,36-,37-,38-,39+,40-,41-,43-,44-,45-,46+,47+,48-/m1/s1.

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

[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate has a molecular weight of 923.10 g/mol, XLogP of 1.81, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxolan-2-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 72705925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).