[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

C28H44O9 — CID 51032481

About [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (PubChem CID 51032481) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
• PubChem CID: 51032481
• Molecular Formula: C28H44O9
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.30
• IUPAC Name: [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
• SMILES: C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O
• InChI: InChI=1S/C28H44O9/c1-9-10-20(32)37-27(7)12-11-18(31)15(4)13-19-23-22(25(27)36-19)21(14(2)3)24(34-16(5)29)26(28(23,8)33)35-17(6)30/h14,18-19,21-26,31,33H,4,9-13H2,1-3,5-8H3/t18-,19+,21+,22+,23+,24-,25+,26+,27+,28-/m0/s1
• InChIKey: IXNMXULEWLXCOJ-YHTYPLSOSA-N
• XLogP: 3.09
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?

The IUPAC name of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (CID 51032481) is [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.

What is the SMILES notation for [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?

The canonical SMILES for [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O.

What is the InChIKey of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?

The InChIKey is IXNMXULEWLXCOJ-YHTYPLSOSA-N. The full InChI is InChI=1S/C28H44O9/c1-9-10-20(32)37-27(7)12-11-18(31)15(4)13-19-23-22(25(27)36-19)21(14(2)3)24(34-16(5)29)26(28(23,8)33)35-17(6)30/h14,18-19,21-26,31,33H,4,9-13H2,1-3,5-8H3/t18-,19+,21+,22+,23+,24-,25+,26+,27+,28-/m0/s1.

What are the key properties of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?

[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate has a molecular weight of 524.65 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is sourced from PubChem (CID 51032481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).