(1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione

C32H42O13 — CID 163190405

About (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione

(1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione (PubChem CID 163190405) has the molecular formula C32H42O13 and a molecular weight of 634.68 g/mol. Its IUPAC name is (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione.

Molecular Properties

• Compound Name: (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
• PubChem CID: 163190405
• Molecular Formula: C32H42O13
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.26
• IUPAC Name: (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
• SMILES: CC1(C)OC(=O)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
• InChI: InChI=1S/C32H42O13/c1-28(2)17-10-18(34)31(5)16(6-8-29(3)24(14-7-9-40-13-14)43-26(39)25-32(29,31)45-25)30(17,4)19(11-20(35)44-28)42-27-23(38)22(37)21(36)15(12-33)41-27/h7,9,13,15-17,19,21-25,27,33,36-38H,6,8,10-12H2,1-5H3/t15-,16-,17+,19-,21-,22+,23-,24+,25-,27+,29+,30-,31+,32-/m1/s1
• InChIKey: NHGZHAZTFBKTSU-DBDGOMGQSA-N
• XLogP: 0.94
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione?

The IUPAC name of (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione (CID 163190405) is (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione.

What is the SMILES notation for (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione?

The canonical SMILES for (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione is CC1(C)OC(=O)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12.

What is the InChIKey of (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione?

The InChIKey is NHGZHAZTFBKTSU-DBDGOMGQSA-N. The full InChI is InChI=1S/C32H42O13/c1-28(2)17-10-18(34)31(5)16(6-8-29(3)24(14-7-9-40-13-14)43-26(39)25-32(29,31)45-25)30(17,4)19(11-20(35)44-28)42-27-23(38)22(37)21(36)15(12-33)41-27/h7,9,13,15-17,19,21-25,27,33,36-38H,6,8,10-12H2,1-5H3/t15-,16-,17+,19-,21-,22+,23-,24+,25-,27+,29+,30-,31+,32-/m1/s1.

What are the key properties of (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione?

(1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione has a molecular weight of 634.68 g/mol, XLogP of 0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S,7S,8S,11R,12R,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione is sourced from PubChem (CID 163190405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).