(1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one

C32H48O9 — CID 6918611

About (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one

(1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one (PubChem CID 6918611) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one
• PubChem CID: 6918611
• Molecular Formula: C32H48O9
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.33
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one
• SMILES: CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](CC(O)C(C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
• InChI: InChI=1S/C32H48O9/c1-18-8-7-9-22-17-38-28-27(37-6)20(3)12-25(32(22,28)36)29(34)39-24-13-23(14-26(33)30(5,35)15-18)41-31(16-24)11-10-19(2)21(4)40-31/h7-9,12,18-19,21,23-28,33,35-36H,10-11,13-17H2,1-6H3/b8-7+,22-9+/t18-,19-,21+,23-,24-,25-,26?,27+,28+,30?,31-,32+/m0/s1
• InChIKey: DIYOMPRXWIVKHX-SFRLCQPSSA-N
• XLogP: 3.35
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one?

The IUPAC name of (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one (CID 6918611) is (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one.

What is the SMILES notation for (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one?

The canonical SMILES for (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one is CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](CC(O)C(C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3.

What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one?

The InChIKey is DIYOMPRXWIVKHX-SFRLCQPSSA-N. The full InChI is InChI=1S/C32H48O9/c1-18-8-7-9-22-17-38-28-27(37-6)20(3)12-25(32(22,28)36)29(34)39-24-13-23(14-26(33)30(5,35)15-18)41-31(16-24)11-10-19(2)21(4)40-31/h7-9,12,18-19,21,23-28,33,35-36H,10-11,13-17H2,1-6H3/b8-7+,22-9+/t18-,19-,21+,23-,24-,25-,26?,27+,28+,30?,31-,32+/m0/s1.

What are the key properties of (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one?

(1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one has a molecular weight of 576.73 g/mol, XLogP of 3.35, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5'S,6R,6'R,8R,13R,14E,16E,20R,21R,24S)-10,11,24-trihydroxy-21-methoxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-14,16,22-triene-6,2'-oxane]-2-one is sourced from PubChem (CID 6918611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).