[(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate

C32H40O11 — CID 162937555

About [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate

[(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate (PubChem CID 162937555) has the molecular formula C32H40O11 and a molecular weight of 600.66 g/mol. Its IUPAC name is [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate
• PubChem CID: 162937555
• Molecular Formula: C32H40O11
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.26
• IUPAC Name: [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate
• SMILES: C=C1[C@H]2[C@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@H]4[C@]32C)[C@H](OC(=O)C(O)C(C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
• InChI: InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15?,18-,19+,21-,24-,25?,26-,27-,29-,30+,31+,32+/m0/s1
• InChIKey: WQTDOKKJTKGBTA-XIIFAIEDSA-N
• XLogP: 2.62
• TPSA: 158.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate?

The IUPAC name of [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate (CID 162937555) is [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate.

What is the SMILES notation for [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate?

The canonical SMILES for [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate is C=C1[C@H]2[C@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@H]4[C@]32C)[C@H](OC(=O)C(O)C(C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O.

What is the InChIKey of [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate?

The InChIKey is WQTDOKKJTKGBTA-XIIFAIEDSA-N. The full InChI is InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15?,18-,19+,21-,24-,25?,26-,27-,29-,30+,31+,32+/m0/s1.

What are the key properties of [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate?

[(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate has a molecular weight of 600.66 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,7S,8R,9R,10S,12S,16R,21S)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 162937555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).