(1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid

C50H58O27 — CID 132577020

About (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 132577020) has the molecular formula C50H58O27 and a molecular weight of 1090.99 g/mol. Its IUPAC name is (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 132577020
• Molecular Formula: C50H58O27
• Molecular Weight: 1090.99 g/mol
• Exact Mass: 1090.32
• IUPAC Name: (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES: O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H](O)C[C@]2(O)COC(=O)C1[C@@H](c2ccc(O)cc2)C(C(=O)OC[C@@]2(O)C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)[C@@H]1c1ccc(O)cc1
• InChI: InChI=1S/C50H58O27/c51-12-26-35(56)37(58)39(60)47(74-26)76-45-33-22(23(14-70-45)41(62)63)9-10-49(33,68)16-72-43(66)31-28(18-1-5-20(53)6-2-18)32(29(31)19-3-7-21(54)8-4-19)44(67)73-17-50(69)11-25(55)30-24(42(64)65)15-71-46(34(30)50)77-48-40(61)38(59)36(57)27(13-52)75-48/h1-10,14-15,22,25-40,45-48,51-61,68-69H,11-13,16-17H2,(H,62,63)(H,64,65)/t22-,25+,26-,27-,28+,29+,30+,31?,32?,33-,34-,35-,36-,37+,38+,39-,40-,45+,46+,47+,48+,49+,50+/m1/s1
• InChIKey: VWKZEBSXTZGRKZ-JKNFLRJCSA-N
• XLogP: -4.16
• TPSA: 445.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.99
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The IUPAC name of (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 132577020) is (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

What is the SMILES notation for (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The canonical SMILES for (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H](O)C[C@]2(O)COC(=O)C1[C@@H](c2ccc(O)cc2)C(C(=O)OC[C@@]2(O)C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)[C@@H]1c1ccc(O)cc1.

What is the InChIKey of (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The InChIKey is VWKZEBSXTZGRKZ-JKNFLRJCSA-N. The full InChI is InChI=1S/C50H58O27/c51-12-26-35(56)37(58)39(60)47(74-26)76-45-33-22(23(14-70-45)41(62)63)9-10-49(33,68)16-72-43(66)31-28(18-1-5-20(53)6-2-18)32(29(31)19-3-7-21(54)8-4-19)44(67)73-17-50(69)11-25(55)30-24(42(64)65)15-71-46(34(30)50)77-48-40(61)38(59)36(57)27(13-52)75-48/h1-10,14-15,22,25-40,45-48,51-61,68-69H,11-13,16-17H2,(H,62,63)(H,64,65)/t22-,25+,26-,27-,28+,29+,30+,31?,32?,33-,34-,35-,36-,37+,38+,39-,40-,45+,46+,47+,48+,49+,50+/m1/s1.

What are the key properties of (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

(1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 1090.99 g/mol, XLogP of -4.16, 16 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,7R,7aS)-7-[[(2R,4R)-3-[[(1S,4aS,5S,7R,7aS)-4-carboxy-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxycarbonyl]-2,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]oxymethyl]-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 132577020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).