(4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C30H44O7 — CID 22489202

About (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 22489202) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• PubChem CID: 22489202
• Molecular Formula: C30H44O7
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.31
• IUPAC Name: (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES: CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OCC13C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]1C=C(C(C)C)C34C(=O)O)O[C@@H]2C
• InChI: InChI=1S/C30H44O7/c1-6-18-12-35-25-17(5)37-26(24(32)23(18)25)36-14-29-11-20-16(4)7-8-21(20)28(13-31)10-19(29)9-22(15(2)3)30(28,29)27(33)34/h9,13,15-21,23-26,32H,6-8,10-12,14H2,1-5H3,(H,33,34)/t16-,17-,18+,19-,20-,21-,23+,24+,25-,26-,28+,29?,30?/m1/s1
• InChIKey: CRVBYHKHQUATBQ-OMUGDMFPSA-N
• XLogP: 4.07
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The IUPAC name of (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 22489202) is (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

What is the SMILES notation for (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The canonical SMILES for (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OCC13C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]1C=C(C(C)C)C34C(=O)O)O[C@@H]2C.

What is the InChIKey of (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The InChIKey is CRVBYHKHQUATBQ-OMUGDMFPSA-N. The full InChI is InChI=1S/C30H44O7/c1-6-18-12-35-25-17(5)37-26(24(32)23(18)25)36-14-29-11-20-16(4)7-8-21(20)28(13-31)10-19(29)9-22(15(2)3)30(28,29)27(33)34/h9,13,15-21,23-26,32H,6-8,10-12,14H2,1-5H3,(H,33,34)/t16-,17-,18+,19-,20-,21-,23+,24+,25-,26-,28+,29?,30?/m1/s1.

What are the key properties of (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

(4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 516.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R,9S,11S)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 22489202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).