(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

C33H54O8 — CID 71603821

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol (PubChem CID 71603821) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
• PubChem CID: 71603821
• Molecular Formula: C33H54O8
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.38
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
• SMILES: CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C33H54O8/c1-17(16-39-31-30(38)29(37)28(36)26(15-34)41-31)5-8-24-18(2)27-25(40-24)14-23-21-7-6-19-13-20(35)9-11-32(19,3)22(21)10-12-33(23,27)4/h17,19-23,25-31,34-38H,5-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
• InChIKey: ULAQNECPQWONTI-BBNJPIQUSA-N
• XLogP: 3.52
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol (CID 71603821) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol is CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?

The InChIKey is ULAQNECPQWONTI-BBNJPIQUSA-N. The full InChI is InChI=1S/C33H54O8/c1-17(16-39-31-30(38)29(37)28(36)26(15-34)41-31)5-8-24-18(2)27-25(40-24)14-23-21-7-6-19-13-20(35)9-11-32(19,3)22(21)10-12-33(23,27)4/h17,19-23,25-31,34-38H,5-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol has a molecular weight of 578.79 g/mol, XLogP of 3.52, 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-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol is sourced from PubChem (CID 71603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).