(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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

C37H60O9 — CID 101077713

About (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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 101077713) has the molecular formula C37H60O9 and a molecular weight of 648.88 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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: 101077713
• Molecular Formula: C37H60O9
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.42
• IUPAC Name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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: CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C
• InChI: InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3/b15-9+/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31-,34-,35+,36+,37-/m1/s1
• InChIKey: VTWHHBJKZZJDQM-TUHMDIFNSA-N
• XLogP: 4.09
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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 101077713) is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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 CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C.

What is the InChIKey of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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 VTWHHBJKZZJDQM-TUHMDIFNSA-N. The full InChI is InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3/b15-9+/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31-,34-,35+,36+,37-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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 648.88 g/mol, XLogP of 4.09, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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 101077713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).