[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate

C55H88O23 — CID 101095517

About [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate (PubChem CID 101095517) has the molecular formula C55H88O23 and a molecular weight of 1117.29 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate
• PubChem CID: 101095517
• Molecular Formula: C55H88O23
• Molecular Weight: 1117.29 g/mol
• Exact Mass: 1116.57
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4C[C@@](C)(CCC(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C55H88O23/c1-23(2)27-11-16-55(51(70)78-50-44(68)40(64)37(61)32(75-50)22-71-47-45(69)41(65)46(31(21-57)74-47)77-48-42(66)38(62)35(59)25(5)72-48)18-17-54(8)29(34(27)55)10-9-26-19-52(6,28(24(3)4)12-15-53(26,54)7)14-13-33(58)76-49-43(67)39(63)36(60)30(20-56)73-49/h25-32,34-50,56-57,59-69H,1,3,9-22H2,2,4-8H3/t25-,26+,27-,28-,29+,30+,31+,32+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52+,53+,54+,55-/m0/s1
• InChIKey: DPMCUGMVFHHODN-YNBZODGQSA-N
• XLogP: -1.07
• TPSA: 370.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.29
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate (CID 101095517) is [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4C[C@@](C)(CCC(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C(=C)C)CC[C@]43C)[C@@H]12.

What is the InChIKey of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate?

The InChIKey is DPMCUGMVFHHODN-YNBZODGQSA-N. The full InChI is InChI=1S/C55H88O23/c1-23(2)27-11-16-55(51(70)78-50-44(68)40(64)37(61)32(75-50)22-71-47-45(69)41(65)46(31(21-57)74-47)77-48-42(66)38(62)35(59)25(5)72-48)18-17-54(8)29(34(27)55)10-9-26-19-52(6,28(24(3)4)12-15-53(26,54)7)14-13-33(58)76-49-43(67)39(63)36(60)30(20-56)73-49/h25-32,34-50,56-57,59-69H,1,3,9-22H2,2,4-8H3/t25-,26+,27-,28-,29+,30+,31+,32+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52+,53+,54+,55-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate?

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate has a molecular weight of 1117.29 g/mol, XLogP of -1.07, 15 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,6R,8R,11R,12R,13R,16S)-1,2,6-trimethyl-6-[3-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-5,13-bis(prop-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane-16-carboxylate is sourced from PubChem (CID 101095517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).