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

C41H50O18 — CID 56958075

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

[(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate (PubChem CID 56958075) has the molecular formula C41H50O18 and a molecular weight of 830.83 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate
• PubChem CID: 56958075
• Molecular Formula: C41H50O18
• Molecular Weight: 830.83 g/mol
• Exact Mass: 830.30
• IUPAC Name: [(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-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]4OC5(C)O[C@@]6([C@H](O)[C@H](OC(C)=O)[C@]78C[C@]7([C@@H](OC(=O)C(C)C)C(=O)O[C@H]8c7ccoc7)[C@@]46O5)[C@]13C)[C@H]2OC(C)=O
• InChI: InChI=1S/C41H50O18/c1-17(2)28(46)55-27-30(48)54-25(21-11-12-51-14-21)36-16-37(27,36)41-32-39(56-29(47)18(3)4)31(53-20(6)43)33(7)15-38(39,49)34(8,22(33)13-23(44)50-10)40(41,58-35(9,57-32)59-41)24(45)26(36)52-19(5)42/h11-12,14,17-18,22,24-27,31-32,45,49H,13,15-16H2,1-10H3/t22-,24+,25-,26-,27-,31-,32+,33-,34+,35?,36+,37+,38+,39-,40-,41-/m0/s1
• InChIKey: OFUZIPIFCAHICJ-HEQBMSFBSA-N
• XLogP: 1.95
• TPSA: 239.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.83
LogP ≤ 5	1.95
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,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate?

The IUPAC name of [(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate (CID 56958075) is [(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate.

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

The canonical SMILES for [(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-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]4OC5(C)O[C@@]6([C@H](O)[C@H](OC(C)=O)[C@]78C[C@]7([C@@H](OC(=O)C(C)C)C(=O)O[C@H]8c7ccoc7)[C@@]46O5)[C@]13C)[C@H]2OC(C)=O.

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

The InChIKey is OFUZIPIFCAHICJ-HEQBMSFBSA-N. The full InChI is InChI=1S/C41H50O18/c1-17(2)28(46)55-27-30(48)54-25(21-11-12-51-14-21)36-16-37(27,36)41-32-39(56-29(47)18(3)4)31(53-20(6)43)33(7)15-38(39,49)34(8,22(33)13-23(44)50-10)40(41,58-35(9,57-32)59-41)24(45)26(36)52-19(5)42/h11-12,14,17-18,22,24-27,31-32,45,49H,13,15-16H2,1-10H3/t22-,24+,25-,26-,27-,31-,32+,33-,34+,35?,36+,37+,38+,39-,40-,41-/m0/s1.

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

[(1R,2R,3R,4R,5S,8R,9S,10R,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate has a molecular weight of 830.83 g/mol, XLogP of 1.95, 9 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,14S,15S,16R,18S,19S,20R,22S)-3,22-diacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-15-(2-methylpropanoyloxy)-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-8-yl] 2-methylpropanoate is sourced from PubChem (CID 56958075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).