(4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol

C27H46O3 — CID 143224151

About (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol

(4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol (PubChem CID 143224151) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol.

Molecular Properties

• Compound Name: (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol
• PubChem CID: 143224151
• Molecular Formula: C27H46O3
• Molecular Weight: 418.66 g/mol
• Exact Mass: 418.34
• IUPAC Name: (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol
• SMILES: CC(C)CC[C@@]1(O)O[C@H]2CC3C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)C2C1C
• InChI: InChI=1S/C27H46O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h16-24,28-29H,6-15H2,1-5H3/t17?,18-,19+,20?,21?,22?,23+,24?,25+,26+,27-/m1/s1
• InChIKey: WFOGEJHVFUAXSA-FSLHACBMSA-N
• XLogP: 5.78
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol?

The IUPAC name of (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol (CID 143224151) is (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol.

What is the SMILES notation for (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol?

The canonical SMILES for (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol is CC(C)CC[C@@]1(O)O[C@H]2CC3C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)C2C1C.

What is the InChIKey of (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol?

The InChIKey is WFOGEJHVFUAXSA-FSLHACBMSA-N. The full InChI is InChI=1S/C27H46O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h16-24,28-29H,6-15H2,1-5H3/t17?,18-,19+,20?,21?,22?,23+,24?,25+,26+,27-/m1/s1.

What are the key properties of (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol?

(4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol has a molecular weight of 418.66 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol is sourced from PubChem (CID 143224151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).