[(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate

C39H46O18 — CID 163105079

About [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate

[(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate (PubChem CID 163105079) has the molecular formula C39H46O18 and a molecular weight of 802.78 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate
• PubChem CID: 163105079
• Molecular Formula: C39H46O18
• Molecular Weight: 802.78 g/mol
• Exact Mass: 802.27
• IUPAC Name: [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate
• SMILES: COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@](OC(=O)C(C)C)([C@@H]2OC(C)=O)[C@H]2O[C@]4(C)O[C@@]5([C@H](O)[C@H](OC(C)=O)[C@]67C[C@]6([C@@H](OC(C)=O)C(=O)O[C@H]7c6ccoc6)[C@@]25O4)[C@]13C
• InChI: InChI=1S/C39H46O18/c1-16(2)27(45)54-37-29(52-19(5)42)31(6)14-36(37,47)32(7,21(31)12-22(43)48-9)38-23(44)25(50-17(3)40)34-15-35(34,39(38)30(37)55-33(8,56-38)57-39)26(51-18(4)41)28(46)53-24(34)20-10-11-49-13-20/h10-11,13,16,21,23-26,29-30,44,47H,12,14-15H2,1-9H3/t21-,23+,24-,25-,26-,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-/m0/s1
• InChIKey: MPTPNYWNXFPDJV-KBALDGRRSA-N
• XLogP: 1.31
• TPSA: 239.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.78
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate?

The IUPAC name of [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate (CID 163105079) is [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate.

What is the SMILES notation for [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate?

The canonical SMILES for [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate is COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@](OC(=O)C(C)C)([C@@H]2OC(C)=O)[C@H]2O[C@]4(C)O[C@@]5([C@H](O)[C@H](OC(C)=O)[C@]67C[C@]6([C@@H](OC(C)=O)C(=O)O[C@H]7c6ccoc6)[C@@]25O4)[C@]13C.

What is the InChIKey of [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate?

The InChIKey is MPTPNYWNXFPDJV-KBALDGRRSA-N. The full InChI is InChI=1S/C39H46O18/c1-16(2)27(45)54-37-29(52-19(5)42)31(6)14-36(37,47)32(7,21(31)12-22(43)48-9)38-23(44)25(50-17(3)40)34-15-35(34,39(38)30(37)55-33(8,56-38)57-39)26(51-18(4)41)28(46)53-24(34)20-10-11-49-13-20/h10-11,13,16,21,23-26,29-30,44,47H,12,14-15H2,1-9H3/t21-,23+,24-,25-,26-,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-/m0/s1.

What are the key properties of [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate?

[(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate has a molecular weight of 802.78 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate is sourced from PubChem (CID 163105079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).