(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol

C38H54O5 — CID 102097561

About (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol

(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol (PubChem CID 102097561) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol.

Molecular Properties

• Compound Name: (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol
• PubChem CID: 102097561
• Molecular Formula: C38H54O5
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.40
• IUPAC Name: (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol
• SMILES: C/C(=C\[C@H](O)C[C@H](CO)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC=C4C[C@@H](c5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C)CO
• InChI: InChI=1S/C38H54O5/c1-24(20-39)16-28(41)17-26(21-40)29-11-15-38-22-37(29,38)14-12-31-34(2)13-10-27-18-30(25-8-6-5-7-9-25)43-23-35(27,3)32(34)19-33(42)36(31,38)4/h5-10,16,26,28-33,39-42H,11-15,17-23H2,1-4H3/b24-16+/t26-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
• InChIKey: IQRCKXCVCDQHTH-FHNMAHFJSA-N
• XLogP: 6.37
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol?

The IUPAC name of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol (CID 102097561) is (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol.

What is the SMILES notation for (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol?

The canonical SMILES for (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol is C/C(=C\[C@H](O)C[C@H](CO)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC=C4C[C@@H](c5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C)CO.

What is the InChIKey of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol?

The InChIKey is IQRCKXCVCDQHTH-FHNMAHFJSA-N. The full InChI is InChI=1S/C38H54O5/c1-24(20-39)16-28(41)17-26(21-40)29-11-15-38-22-37(29,38)14-12-31-34(2)13-10-27-18-30(25-8-6-5-7-9-25)43-23-35(27,3)32(34)19-33(42)36(31,38)4/h5-10,16,26,28-33,39-42H,11-15,17-23H2,1-4H3/b24-16+/t26-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-/m1/s1.

What are the key properties of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol?

(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol has a molecular weight of 590.85 g/mol, XLogP of 6.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-2-methylhept-2-ene-1,4,7-triol is sourced from PubChem (CID 102097561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).