[(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate

C36H48O13 — CID 162998595

About [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate

[(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate (PubChem CID 162998595) has the molecular formula C36H48O13 and a molecular weight of 688.77 g/mol. Its IUPAC name is [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• PubChem CID: 162998595
• Molecular Formula: C36H48O13
• Molecular Weight: 688.77 g/mol
• Exact Mass: 688.31
• IUPAC Name: [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• SMILES: CC[C@@H](C)C(=O)O[C@]1(C)OC[C@@]23C4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O
• InChI: InChI=1S/C36H48O13/c1-9-16(2)30(43)49-34(8)32(6)21-13-22(39)33(7)26(35(21,15-45-34)28(42)25(46-17(3)37)29(32)47-18(4)38)24(40)27(41)31(5)20(19-10-11-44-14-19)12-23-36(31,33)48-23/h10-11,14,16,20-23,25-29,39,41-42H,9,12-13,15H2,1-8H3/t16-,20+,21+,22-,23-,25-,26?,27-,28+,29-,31-,32-,33-,34+,35+,36-/m1/s1
• InChIKey: QYARHPPZZXINIZ-IFXAYPSTSA-N
• XLogP: 2.42
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	2.42
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The IUPAC name of [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate (CID 162998595) is [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@]1(C)OC[C@@]23C4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O.

What is the InChIKey of [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The InChIKey is QYARHPPZZXINIZ-IFXAYPSTSA-N. The full InChI is InChI=1S/C36H48O13/c1-9-16(2)30(43)49-34(8)32(6)21-13-22(39)33(7)26(35(21,15-45-34)28(42)25(46-17(3)37)29(32)47-18(4)38)24(40)27(41)31(5)20(19-10-11-44-14-19)12-23-36(31,33)48-23/h10-11,14,16,20-23,25-29,39,41-42H,9,12-13,15H2,1-8H3/t16-,20+,21+,22-,23-,25-,26?,27-,28+,29-,31-,32-,33-,34+,35+,36-/m1/s1.

What are the key properties of [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

[(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate has a molecular weight of 688.77 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162998595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).