(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol

C36H58O8 — CID 163186521

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol (PubChem CID 163186521) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 163186521
• Molecular Formula: C36H58O8
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.41
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
• SMILES: C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OCC3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C
• InChI: InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35?,36+/m1/s1
• InChIKey: KJEYALWPYVKAPR-HGZRFMMDSA-N
• XLogP: 4.12
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol (CID 163186521) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol is C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OCC3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?

The InChIKey is KJEYALWPYVKAPR-HGZRFMMDSA-N. The full InChI is InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35?,36+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol has a molecular weight of 618.85 g/mol, XLogP of 4.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163186521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).