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

C29H42O9 — CID 15970803

About (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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 15970803) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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: 15970803
• Molecular Formula: C29H42O9
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.28
• IUPAC Name: (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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](OC(C)=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]1C
• InChI: InChI=1S/C29H42O9/c1-14(2)21-9-18-10-27(12-30)20-8-7-15(3)19(20)11-28(18,29(21,27)26(33)34)13-36-25-24(38-17(5)31)22(32)23(35-6)16(4)37-25/h9,12,14-16,18-20,22-25,32H,7-8,10-11,13H2,1-6H3,(H,33,34)/t15-,16-,18-,19-,20-,22-,23-,24+,25-,27+,28+,29+/m1/s1
• InChIKey: CQEKPQJDWBHIQF-RYUBBJMPSA-N
• XLogP: 2.98
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	2.98
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,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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 15970803) is (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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](OC(C)=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]1C.

What is the InChIKey of (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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 CQEKPQJDWBHIQF-RYUBBJMPSA-N. The full InChI is InChI=1S/C29H42O9/c1-14(2)21-9-18-10-27(12-30)20-8-7-15(3)19(20)11-28(18,29(21,27)26(33)34)13-36-25-24(38-17(5)31)22(32)23(35-6)16(4)37-25/h9,12,14-16,18-20,22-25,32H,7-8,10-11,13H2,1-6H3,(H,33,34)/t15-,16-,18-,19-,20-,22-,23-,24+,25-,27+,28+,29+/m1/s1.

What are the key properties of (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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 534.65 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4R,5S,6R)-3-acetyloxy-4-hydroxy-5-methoxy-6-methyloxan-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 15970803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).