[(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

C33H40O12 — CID 163033398

About [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

[(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate (PubChem CID 163033398) has the molecular formula C33H40O12 and a molecular weight of 628.67 g/mol. Its IUPAC name is [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate.

Molecular Properties

• Compound Name: [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
• PubChem CID: 163033398
• Molecular Formula: C33H40O12
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.25
• IUPAC Name: [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
• SMILES: C=C1[C@@H]2[C@@H](OC=O)[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]3(C)[C@@H](c4ccoc4)CC(=O)[C@]13O[C@@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@@]21C
• InChI: InChI=1S/C33H40O12/c1-7-16(2)26(38)29(39)43-28-27(42-15-34)25-17(3)33(21(35)10-19(32(28,33)6)18-8-9-40-13-18)44-22-12-24(37)45-30(4)14-41-23(36)11-20(30)31(22,25)5/h8-9,13,15-16,19-20,22,25-28,38H,3,7,10-12,14H2,1-2,4-6H3/t16-,19+,20-,22+,25+,26+,27+,28+,30+,31+,32+,33+/m0/s1
• InChIKey: WDQLDHBASNXOFB-QTYAYYMLSA-N
• XLogP: 2.80
• TPSA: 164.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate?

The IUPAC name of [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate (CID 163033398) is [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate.

What is the SMILES notation for [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate?

The canonical SMILES for [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate is C=C1[C@@H]2[C@@H](OC=O)[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]3(C)[C@@H](c4ccoc4)CC(=O)[C@]13O[C@@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@@]21C.

What is the InChIKey of [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate?

The InChIKey is WDQLDHBASNXOFB-QTYAYYMLSA-N. The full InChI is InChI=1S/C33H40O12/c1-7-16(2)26(38)29(39)43-28-27(42-15-34)25-17(3)33(21(35)10-19(32(28,33)6)18-8-9-40-13-18)44-22-12-24(37)45-30(4)14-41-23(36)11-20(30)31(22,25)5/h8-9,13,15-16,19-20,22,25-28,38H,3,7,10-12,14H2,1-2,4-6H3/t16-,19+,20-,22+,25+,26+,27+,28+,30+,31+,32+,33+/m0/s1.

What are the key properties of [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate?

[(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate has a molecular weight of 628.67 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7S,12R,13R,14R,15R,16S,17R,18R)-15-formyloxy-18-(furan-3-yl)-7,13,17-trimethyl-21-methylidene-5,10,20-trioxo-2,6,9-trioxapentacyclo[12.6.1.01,17.03,13.07,12]henicosan-16-yl] (2R,3S)-2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 163033398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).