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

C32H44O8 — CID 11157190

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

(1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde (PubChem CID 11157190) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde.

Molecular Properties

• Compound Name: (1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde
• PubChem CID: 11157190
• Molecular Formula: C32H44O8
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.30
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde
• SMILES: CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C=O)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C32H44O8/c1-5-27-20(3)11-12-31(40-27)16-25-15-24(39-31)10-9-22(17-33)13-19(2)7-6-8-23-18-37-29-28(34)21(4)14-26(30(35)38-25)32(23,29)36/h6-9,14,17,19-20,24-29,34,36H,5,10-13,15-16,18H2,1-4H3/b7-6+,22-9-,23-8+/t19-,20-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
• InChIKey: BYTUSEWQFYOZDZ-ACCGPSBESA-N
• XLogP: 4.10
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde?

The IUPAC name of (1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde (CID 11157190) is (1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde.

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

The canonical SMILES for (1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C=O)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

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

The InChIKey is BYTUSEWQFYOZDZ-ACCGPSBESA-N. The full InChI is InChI=1S/C32H44O8/c1-5-27-20(3)11-12-31(40-27)16-25-15-24(39-31)10-9-22(17-33)13-19(2)7-6-8-23-18-37-29-28(34)21(4)14-26(30(35)38-25)32(23,29)36/h6-9,14,17,19-20,24-29,34,36H,5,10-13,15-16,18H2,1-4H3/b7-6+,22-9-,23-8+/t19-,20-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1.

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

(1R,4S,5'S,6R,6'R,8R,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde has a molecular weight of 556.70 g/mol, XLogP of 4.10, 2 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,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',13,22-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-11-carbaldehyde is sourced from PubChem (CID 11157190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).