[(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate

C56H88O27S — CID 163180233

About [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate

[(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate (PubChem CID 163180233) has the molecular formula C56H88O27S and a molecular weight of 1225.36 g/mol. Its IUPAC name is [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate
• PubChem CID: 163180233
• Molecular Formula: C56H88O27S
• Molecular Weight: 1225.36 g/mol
• Exact Mass: 1224.52
• IUPAC Name: [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate
• SMILES: C=C(C)CCC[C@](C)(OC(C)=O)[C@H]1[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COS(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]13C(=O)O2
• InChI: InChI=1S/C56H88O27S/c1-23(2)10-9-15-55(8,83-24(3)60)46-27-18-54(7)26-11-12-32-52(4,5)33(14-16-53(32,6)25(26)13-17-56(46,54)51(70)78-27)79-47-41(68)38(65)44(30(21-59)75-47)81-50-45(37(64)35(62)31(77-50)22-73-84(71)72)82-49-42(69)39(66)43(29(20-58)76-49)80-48-40(67)36(63)34(61)28(19-57)74-48/h11,25,27-50,57-59,61-69H,1,9-10,12-22H2,2-8H3,(H,71,72)/t25-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40-,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,53+,54-,55-,56+/m0/s1
• InChIKey: YVBLZIXFFCRRTP-BVPGFROSSA-N
• XLogP: -2.01
• TPSA: 415.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.36
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate?

The IUPAC name of [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate (CID 163180233) is [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate.

What is the SMILES notation for [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate?

The canonical SMILES for [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate is C=C(C)CCC[C@](C)(OC(C)=O)[C@H]1[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COS(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]13C(=O)O2.

What is the InChIKey of [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate?

The InChIKey is YVBLZIXFFCRRTP-BVPGFROSSA-N. The full InChI is InChI=1S/C56H88O27S/c1-23(2)10-9-15-55(8,83-24(3)60)46-27-18-54(7)26-11-12-32-52(4,5)33(14-16-53(32,6)25(26)13-17-56(46,54)51(70)78-27)79-47-41(68)38(65)44(30(21-59)75-47)81-50-45(37(64)35(62)31(77-50)22-73-84(71)72)82-49-42(69)39(66)43(29(20-58)76-49)80-48-40(67)36(63)34(61)28(19-57)74-48/h11,25,27-50,57-59,61-69H,1,9-10,12-22H2,2-8H3,(H,71,72)/t25-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38+,39-,40-,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,53+,54-,55-,56+/m0/s1.

What are the key properties of [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate?

[(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate has a molecular weight of 1225.36 g/mol, XLogP of -2.01, 20 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(sulfinooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate is sourced from PubChem (CID 163180233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).