[(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate

C75H100O27 — CID 44596642

About [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate (PubChem CID 44596642) has the molecular formula C75H100O27 and a molecular weight of 1433.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate
• PubChem CID: 44596642
• Molecular Formula: C75H100O27
• Molecular Weight: 1433.60 g/mol
• Exact Mass: 1432.65
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@H](OC(=O)c7ccccc7)[C@H]6O[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C75H100O27/c1-36(34-86-40(5)76)25-26-55-37(2)59-57(98-55)33-53-51-32-56(90-41(6)77)54-31-50(27-29-74(54,13)52(51)28-30-75(53,59)14)97-73-68(102-72-67(96-47(12)83)64(94-45(10)81)61(39(4)89-72)92-43(8)79)65(100-70(85)49-23-19-16-20-24-49)62(58(99-73)35-87-69(84)48-21-17-15-18-22-48)101-71-66(95-46(11)82)63(93-44(9)80)60(38(3)88-71)91-42(7)78/h15-24,36-39,50-68,71-73H,25-35H2,1-14H3/t36-,37-,38+,39+,50+,51-,52+,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66-,67-,68-,71+,72+,73-,74-,75+/m1/s1
• InChIKey: GNFNOPQWYBPRHN-NGIPNORASA-N
• XLogP: 8.22
• TPSA: 327.61 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.60
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate (CID 44596642) is [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate is CC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@H](OC(=O)c7ccccc7)[C@H]6O[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate?

The InChIKey is GNFNOPQWYBPRHN-NGIPNORASA-N. The full InChI is InChI=1S/C75H100O27/c1-36(34-86-40(5)76)25-26-55-37(2)59-57(98-55)33-53-51-32-56(90-41(6)77)54-31-50(27-29-74(54,13)52(51)28-30-75(53,59)14)97-73-68(102-72-67(96-47(12)83)64(94-45(10)81)61(39(4)89-72)92-43(8)79)65(100-70(85)49-23-19-16-20-24-49)62(58(99-73)35-87-69(84)48-21-17-15-18-22-48)101-71-66(95-46(11)82)63(93-44(9)80)60(38(3)88-71)91-42(7)78/h15-24,36-39,50-68,71-73H,25-35H2,1-14H3/t36-,37-,38+,39+,50+,51-,52+,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66-,67-,68-,71+,72+,73-,74-,75+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate has a molecular weight of 1433.60 g/mol, XLogP of 8.22, 23 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-6-[(3R)-4-acetyloxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-benzoyloxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 44596642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).