(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C34H50O8 — CID 177449968

About (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 177449968) has the molecular formula C34H50O8 and a molecular weight of 586.77 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 177449968
• Molecular Formula: C34H50O8
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.35
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CCO[C@H]1O[C@@H]2[C@H](O)C(C)=C[C@H]3C(=O)O[C@H]4C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C1[C@]23O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C4
• InChI: InChI=1S/C34H50O8/c1-7-28-22(5)14-15-33(42-28)19-25-18-24(41-33)13-12-21(4)16-20(3)10-9-11-26-32(38-8-2)40-30-29(35)23(6)17-27(31(36)39-25)34(26,30)37/h9-12,17,20,22,24-25,27-30,32,35,37H,7-8,13-16,18-19H2,1-6H3/b10-9-,21-12-,26-11?/t20-,22-,24+,25-,27-,28+,29+,30+,32-,33+,34+/m0/s1
• InChIKey: HSLSPKQELSCHRV-MRLZCODCSA-N
• XLogP: 5.29
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The IUPAC name of (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 177449968) is (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

What is the SMILES notation for (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The canonical SMILES for (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CCO[C@H]1O[C@@H]2[C@H](O)C(C)=C[C@H]3C(=O)O[C@H]4C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C1[C@]23O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C4.

What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The InChIKey is HSLSPKQELSCHRV-MRLZCODCSA-N. The full InChI is InChI=1S/C34H50O8/c1-7-28-22(5)14-15-33(42-28)19-25-18-24(41-33)13-12-21(4)16-20(3)10-9-11-26-32(38-8-2)40-30-29(35)23(6)17-27(31(36)39-25)34(26,30)37/h9-12,17,20,22,24-25,27-30,32,35,37H,7-8,13-16,18-19H2,1-6H3/b10-9-,21-12-,26-11?/t20-,22-,24+,25-,27-,28+,29+,30+,32-,33+,34+/m0/s1.

What are the key properties of (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 586.77 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 177449968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).