(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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

C37H60O8 — CID 167334944

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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 167334944) has the molecular formula C37H60O8 and a molecular weight of 632.88 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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: 167334944
• Molecular Formula: C37H60O8
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.43
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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: COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)C3C=CC45OC[C@]3(CC[C@]12C)C4CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C5(C)C
• InChI: InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25?,26?,27+,28+,29+,30-,31+,34-,35+,36+,37?/m1/s1
• InChIKey: MQGABSJZVJOSCX-ZKTCHECWSA-N
• XLogP: 4.77
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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 167334944) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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 COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)C3C=CC45OC[C@]3(CC[C@]12C)C4CC[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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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 MQGABSJZVJOSCX-ZKTCHECWSA-N. The full InChI is InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25?,26?,27+,28+,29+,30-,31+,34-,35+,36+,37?/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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 632.88 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(5S,8R,9R,12S,16S)-8-[(E,2R)-6-methoxy-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 167334944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).