[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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

C34H44O13 — CID 162846915

About [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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 162846915) has the molecular formula C34H44O13 and a molecular weight of 660.71 g/mol. Its IUPAC name is [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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: 162846915
• Molecular Formula: C34H44O13
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.28
• IUPAC Name: [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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](O)[C@]2(C)[C@H](OC(=O)C(C)C)OC[C@]3([C@H]4C(=O)[C@H](OC(C)=O)[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/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(25(30)39)44-15(3)35)22(38)27(45-16(4)36)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19+,20+,21+,23-,24+,25+,26+,27+,29+,30-,31+,32-,33+,34+/m1/s1
• InChIKey: NFQBXMOVVDDJCV-YOGJINRTSA-N
• XLogP: 1.64
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	1.64
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,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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 162846915) is [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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](O)[C@]2(C)[C@H](OC(=O)C(C)C)OC[C@]3([C@H]4C(=O)[C@H](OC(C)=O)[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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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 NFQBXMOVVDDJCV-YOGJINRTSA-N. The full InChI is InChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(25(30)39)44-15(3)35)22(38)27(45-16(4)36)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19+,20+,21+,23-,24+,25+,26+,27+,29+,30-,31+,32-,33+,34+/m1/s1.

What are the key properties of [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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 660.71 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-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 162846915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).