(1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione

C29H42O9 — CID 98118855

About (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione

(1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione (PubChem CID 98118855) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione.

Molecular Properties

• Compound Name: (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione
• PubChem CID: 98118855
• Molecular Formula: C29H42O9
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.28
• IUPAC Name: (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione
• SMILES: CC/C(C)=C/[C@@H]1O[C@@H]2C[C@@H]3OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1[C@@]3(C)[C@@]21CO1
• InChI: InChI=1S/C29H42O9/c1-6-17(2)13-22-20-15-35-27(33)26(32)18(3)11-12-34-21(19(4)30)9-7-8-10-25(31)38-23-14-24(37-22)29(16-36-29)28(20,23)5/h7-10,13,18-24,26,30,32H,6,11-12,14-16H2,1-5H3/b9-7-,10-8-,17-13+/t18-,19-,20-,21+,22+,23+,24-,26-,28-,29-/m1/s1
• InChIKey: CGXGSQBIEJQUMP-JFRNDTLTSA-N
• XLogP: 2.64
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione?

The IUPAC name of (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione (CID 98118855) is (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione.

What is the SMILES notation for (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione?

The canonical SMILES for (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione is CC/C(C)=C/[C@@H]1O[C@@H]2C[C@@H]3OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1[C@@]3(C)[C@@]21CO1.

What is the InChIKey of (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione?

The InChIKey is CGXGSQBIEJQUMP-JFRNDTLTSA-N. The full InChI is InChI=1S/C29H42O9/c1-6-17(2)13-22-20-15-35-27(33)26(32)18(3)11-12-34-21(19(4)30)9-7-8-10-25(31)38-23-14-24(37-22)29(16-36-29)28(20,23)5/h7-10,13,18-24,26,30,32H,6,11-12,14-16H2,1-5H3/b9-7-,10-8-,17-13+/t18-,19-,20-,21+,22+,23+,24-,26-,28-,29-/m1/s1.

What are the key properties of (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione?

(1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione has a molecular weight of 534.65 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione is sourced from PubChem (CID 98118855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).