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

C35H48O11 — CID 24939541

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

(1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 24939541) has the molecular formula C35H48O11 and a molecular weight of 644.76 g/mol. Its IUPAC name is (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-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,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• PubChem CID: 24939541
• Molecular Formula: C35H48O11
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.32
• IUPAC Name: (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES: C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)[C@@H](OC(C)=O)C[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC
• InChI: InChI=1S/C35H48O11/c1-8-9-10-11-27(38)46-30-28(39)31(44-20(5)29(30)42-7)43-17-34-15-23-19(4)26(45-21(6)37)13-25(23)33(16-36)14-22(34)12-24(18(2)3)35(33,34)32(40)41/h8-12,16,18-20,22-23,25-26,28-31,39H,13-15,17H2,1-7H3,(H,40,41)/b9-8+,11-10-/t19-,20+,22+,23+,25+,26-,28-,29+,30-,31+,33-,34-,35-/m0/s1
• InChIKey: IYGVJBZHUDVMQS-FRJQIDPUSA-N
• XLogP: 3.63
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-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,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 24939541) is (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-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,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-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,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)[C@@H](OC(C)=O)C[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC.

What is the InChIKey of (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The InChIKey is IYGVJBZHUDVMQS-FRJQIDPUSA-N. The full InChI is InChI=1S/C35H48O11/c1-8-9-10-11-27(38)46-30-28(39)31(44-20(5)29(30)42-7)43-17-34-15-23-19(4)26(45-21(6)37)13-25(23)33(16-36)14-22(34)12-24(18(2)3)35(33,34)32(40)41/h8-12,16,18-20,22-23,25-26,28-31,39H,13-15,17H2,1-7H3,(H,40,41)/b9-8+,11-10-/t19-,20+,22+,23+,25+,26-,28-,29+,30-,31+,33-,34-,35-/m0/s1.

What are the key properties of (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

(1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 644.76 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,5S,6S,8R,9S,11S)-6-acetyloxy-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 24939541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).