(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C34H56O5 — CID 58468666

About (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 58468666) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

• Compound Name: (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
• PubChem CID: 58468666
• Molecular Formula: C34H56O5
• Molecular Weight: 544.82 g/mol
• Exact Mass: 544.41
• IUPAC Name: (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
• SMILES: C=C(C)CO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C34H56O5/c1-19(2)17-38-28(30(6,7)37)21-16-20(3)25-26(39-21)27(36)32(9)23-11-10-22-29(4,5)24(35)12-13-33(22)18-34(23,33)15-14-31(25,32)8/h20-28,35-37H,1,10-18H2,2-9H3/t20-,21?,22+,23?,24?,25+,26?,27+,28+,31-,32-,33-,34+/m1/s1
• InChIKey: JFUVISXQBLNBAK-ZKGZYMPYSA-N
• XLogP: 5.89
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
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 (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The IUPAC name of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 58468666) is (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

What is the SMILES notation for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The canonical SMILES for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is C=C(C)CO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The InChIKey is JFUVISXQBLNBAK-ZKGZYMPYSA-N. The full InChI is InChI=1S/C34H56O5/c1-19(2)17-38-28(30(6,7)37)21-16-20(3)25-26(39-21)27(36)32(9)23-11-10-22-29(4,5)24(35)12-13-33(22)18-34(23,33)15-14-31(25,32)8/h20-28,35-37H,1,10-18H2,2-9H3/t20-,21?,22+,23?,24?,25+,26?,27+,28+,31-,32-,33-,34+/m1/s1.

What are the key properties of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 544.82 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-(2-methylprop-2-enoxy)propyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 58468666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).