[(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

C40H52O17 — CID 23281502

About [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

[(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 23281502) has the molecular formula C40H52O17 and a molecular weight of 804.84 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
• PubChem CID: 23281502
• Molecular Formula: C40H52O17
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.32
• IUPAC Name: [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
• SMILES: CCC(=O)O[C@@H]1[C@@]2(O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)C3(C)C[C@]24OC2(C)O[C@]15[C@H](CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c1ccoc1)C[C@@H](O)[C@]5(O2)[C@]4(C)[C@H]3CC(=O)OC
• InChI: InChI=1S/C40H52O17/c1-11-25(43)52-30-38(47)29(53-31(46)34(6)19(2)54-34)33(5)18-37(38)35(7,22(33)14-26(44)48-9)40-24(42)16-32(4,28(51-20(3)41)21-12-13-50-17-21)23(15-27(45)49-10)39(30,40)56-36(8,55-37)57-40/h12-13,17,19,22-24,28-30,42,47H,11,14-16,18H2,1-10H3/t19-,22+,23-,24-,28+,29+,30-,32-,33?,34+,35-,36?,37-,38+,39-,40+/m1/s1
• InChIKey: QTRBFWFABJVBOK-RTMIQXEYSA-N
• XLogP: 2.57
• TPSA: 225.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?

The IUPAC name of [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (CID 23281502) is [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

What is the SMILES notation for [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?

The canonical SMILES for [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is CCC(=O)O[C@@H]1[C@@]2(O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)C3(C)C[C@]24OC2(C)O[C@]15[C@H](CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c1ccoc1)C[C@@H](O)[C@]5(O2)[C@]4(C)[C@H]3CC(=O)OC.

What is the InChIKey of [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?

The InChIKey is QTRBFWFABJVBOK-RTMIQXEYSA-N. The full InChI is InChI=1S/C40H52O17/c1-11-25(43)52-30-38(47)29(53-31(46)34(6)19(2)54-34)33(5)18-37(38)35(7,22(33)14-26(44)48-9)40-24(42)16-32(4,28(51-20(3)41)21-12-13-50-17-21)23(15-27(45)49-10)39(30,40)56-36(8,55-37)57-40/h12-13,17,19,22-24,28-30,42,47H,11,14-16,18H2,1-10H3/t19-,22+,23-,24-,28+,29+,30-,32-,33?,34+,35-,36?,37-,38+,39-,40+/m1/s1.

What are the key properties of [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?

[(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 804.84 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5R,6S,7R,8R,12R,13R,15R,16R)-15-[(R)-acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 23281502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).