(1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

C29H40O9 — CID 123631737

About (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

(1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione (PubChem CID 123631737) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione.

Molecular Properties

• Compound Name: (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
• PubChem CID: 123631737
• Molecular Formula: C29H40O9
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.27
• IUPAC Name: (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
• SMILES: COCC1C=CC=CC(=O)O[C@@H]2C[C@H]3OC4C=C(C)CCC4(COC(=O)[C@H](O)C(C)CCO1)[C@]2(C)C31CO1
• InChI: InChI=1S/C29H40O9/c1-18-9-11-28-16-35-26(32)25(31)19(2)10-12-34-20(15-33-4)7-5-6-8-24(30)38-21-14-23(37-22(28)13-18)29(17-36-29)27(21,28)3/h5-8,13,19-23,25,31H,9-12,14-17H2,1-4H3/t19?,20?,21-,22?,23-,25-,27-,28?,29?/m1/s1
• InChIKey: PTDYWYGGKFUBSW-DRDBYULMSA-N
• XLogP: 2.66
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
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,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?

The IUPAC name of (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione (CID 123631737) is (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione.

What is the SMILES notation for (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?

The canonical SMILES for (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione is COCC1C=CC=CC(=O)O[C@@H]2C[C@H]3OC4C=C(C)CCC4(COC(=O)[C@H](O)C(C)CCO1)[C@]2(C)C31CO1.

What is the InChIKey of (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?

The InChIKey is PTDYWYGGKFUBSW-DRDBYULMSA-N. The full InChI is InChI=1S/C29H40O9/c1-18-9-11-28-16-35-26(32)25(31)19(2)10-12-34-20(15-33-4)7-5-6-8-24(30)38-21-14-23(37-22(28)13-18)29(17-36-29)27(21,28)3/h5-8,13,19-23,25,31H,9-12,14-17H2,1-4H3/t19?,20?,21-,22?,23-,25-,27-,28?,29?/m1/s1.

What are the key properties of (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?

(1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione has a molecular weight of 532.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12R,24R,25S)-12-hydroxy-17-(methoxymethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione is sourced from PubChem (CID 123631737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).