(1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol

C33H54O11 — CID 162854424

About (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol

(1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol (PubChem CID 162854424) has the molecular formula C33H54O11 and a molecular weight of 626.78 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol.

Molecular Properties

• Compound Name: (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol
• PubChem CID: 162854424
• Molecular Formula: C33H54O11
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.37
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol
• SMILES: C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H54O11/c1-15(14-42-30-29(40)28(39)27(38)23(13-34)43-30)7-8-33(41)16(2)25-22(44-33)11-20-19-6-5-17-9-18(35)10-24(37)32(17,4)26(19)21(36)12-31(20,25)3/h5,15-16,18-30,34-41H,6-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33-/m1/s1
• InChIKey: FCTLEMADSXZPIU-XTSOVAHVSA-N
• XLogP: 0.43
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol?

The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol (CID 162854424) is (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol.

What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol?

The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol is C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol?

The InChIKey is FCTLEMADSXZPIU-XTSOVAHVSA-N. The full InChI is InChI=1S/C33H54O11/c1-15(14-42-30-29(40)28(39)27(38)23(13-34)43-30)7-8-33(41)16(2)25-22(44-33)11-20-19-6-5-17-9-18(35)10-24(37)32(17,4)26(19)21(36)12-31(20,25)3/h5,15-16,18-30,34-41H,6-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33-/m1/s1.

What are the key properties of (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol?

(1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol has a molecular weight of 626.78 g/mol, XLogP of 0.43, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,11,14,16-tetrol is sourced from PubChem (CID 162854424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).