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

C34H44O12 — CID 163189206

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

[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate (PubChem CID 163189206) has the molecular formula C34H44O12 and a molecular weight of 644.71 g/mol. Its IUPAC name is [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• PubChem CID: 163189206
• Molecular Formula: C34H44O12
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.28
• IUPAC Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(=O)C(C)C)OC[C@]3([C@H]4C(=O)C[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@@H]23)[C@H]1O
• InChI: InChI=1S/C34H44O12/c1-15(2)28(40)45-29-31(6)21-11-22(38)32(7)25(33(21,14-42-29)26(39)24(43-16(3)35)27(31)44-17(4)36)20(37)12-30(5)19(18-8-9-41-13-18)10-23-34(30,32)46-23/h8-9,13,15,19,21-27,29,38-39H,10-12,14H2,1-7H3/t19-,21-,22+,23+,24+,25-,26-,27+,29-,30-,31+,32+,33-,34+/m0/s1
• InChIKey: RYOHUDAYJZTZOF-XHUHOPLGSA-N
• XLogP: 2.67
• TPSA: 171.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?

The IUPAC name of [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate (CID 163189206) is [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate.

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

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

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

The InChIKey is RYOHUDAYJZTZOF-XHUHOPLGSA-N. The full InChI is InChI=1S/C34H44O12/c1-15(2)28(40)45-29-31(6)21-11-22(38)32(7)25(33(21,14-42-29)26(39)24(43-16(3)35)27(31)44-17(4)36)20(37)12-30(5)19(18-8-9-41-13-18)10-23-34(30,32)46-23/h8-9,13,15,19,21-27,29,38-39H,10-12,14H2,1-7H3/t19-,21-,22+,23+,24+,25-,26-,27+,29-,30-,31+,32+,33-,34+/m0/s1.

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

[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate has a molecular weight of 644.71 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate is sourced from PubChem (CID 163189206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).