2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid

C29H38O14 — CID 102148837

About 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid

2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid (PubChem CID 102148837) has the molecular formula C29H38O14 and a molecular weight of 610.61 g/mol. Its IUPAC name is 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
• PubChem CID: 102148837
• Molecular Formula: C29H38O14
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.23
• IUPAC Name: 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
• SMILES: COC(=O)[C@@]12OC[C@@]34[C@H]([C@@H](O)[C@@H]1O)[C@@](C)(CC(=O)O)[C@H](C(C)=O)C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24
• InChI: InChI=1S/C29H38O14/c1-12(26(4,5)43-14(3)31)8-18(34)42-20-22-28-11-40-29(22,25(38)39-7)23(36)19(35)21(28)27(6,10-17(32)33)15(13(2)30)9-16(28)41-24(20)37/h8,15-16,19-23,35-36H,9-11H2,1-7H3,(H,32,33)/b12-8+/t15-,16+,19+,20+,21+,22+,23-,27-,28-,29-/m0/s1
• InChIKey: FWLHCRBFRPFMOW-FUMUXUGLSA-N
• XLogP: 0.10
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid?

The IUPAC name of 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid (CID 102148837) is 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid.

What is the SMILES notation for 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid?

The canonical SMILES for 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid is COC(=O)[C@@]12OC[C@@]34[C@H]([C@@H](O)[C@@H]1O)[C@@](C)(CC(=O)O)[C@H](C(C)=O)C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24.

What is the InChIKey of 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid?

The InChIKey is FWLHCRBFRPFMOW-FUMUXUGLSA-N. The full InChI is InChI=1S/C29H38O14/c1-12(26(4,5)43-14(3)31)8-18(34)42-20-22-28-11-40-29(22,25(38)39-7)23(36)19(35)21(28)27(6,10-17(32)33)15(13(2)30)9-16(28)41-24(20)37/h8,15-16,19-23,35-36H,9-11H2,1-7H3,(H,32,33)/b12-8+/t15-,16+,19+,20+,21+,22+,23-,27-,28-,29-/m0/s1.

What are the key properties of 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid?

2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid has a molecular weight of 610.61 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid is sourced from PubChem (CID 102148837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).