(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C27H40O9 — CID 162944216

About (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 162944216) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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: (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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: 162944216
• Molecular Formula: C27H40O9
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.27
• IUPAC Name: (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H]1CO
• InChI: InChI=1S/C27H40O9/c1-13(2)18-7-15-8-25(11-29)17-6-5-14(3)16(17)9-26(15,27(18,25)24(32)33)12-35-23-21(31)20(30)22(34-4)19(10-28)36-23/h7,11,13-17,19-23,28,30-31H,5-6,8-10,12H2,1-4H3,(H,32,33)/t14-,15+,16-,17-,19+,20-,21-,22-,23-,25+,26+,27+/m1/s1
• InChIKey: TXOLGFOIEXLJBG-DBJDIGGLSA-N
• XLogP: 1.38
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
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,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 162944216) is (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H]1CO.

What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 TXOLGFOIEXLJBG-DBJDIGGLSA-N. The full InChI is InChI=1S/C27H40O9/c1-13(2)18-7-15-8-25(11-29)17-6-5-14(3)16(17)9-26(15,27(18,25)24(32)33)12-35-23-21(31)20(30)22(34-4)19(10-28)36-23/h7,11,13-17,19-23,28,30-31H,5-6,8-10,12H2,1-4H3,(H,32,33)/t14-,15+,16-,17-,19+,20-,21-,22-,23-,25+,26+,27+/m1/s1.

What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 508.61 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-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 162944216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).