(5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C34H54O6 — CID 18637193

About (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 18637193) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

• Compound Name: (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• PubChem CID: 18637193
• Molecular Formula: C34H54O6
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.39
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: C=C(C)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)CCCOC2CCCOC2)[C@@H]2CC[C@@]3(O)CC4(CCC3=C12)OCC(C)(C)CO4
• InChI: InChI=1S/C34H54O6/c1-23(2)26-18-31(5)27(10-14-33(31,36)12-7-17-38-24-8-6-16-37-19-24)25-9-13-32(35)20-34(15-11-28(32)29(25)26)39-21-30(3,4)22-40-34/h24-27,35-36H,1,6-22H2,2-5H3/t24?,25-,26+,27-,31-,32+,33-/m0/s1
• InChIKey: HWIKBSBEYSRIFA-JQTATQCYSA-N
• XLogP: 6.10
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 18637193) is (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The canonical SMILES for (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C=C(C)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)CCCOC2CCCOC2)[C@@H]2CC[C@@]3(O)CC4(CCC3=C12)OCC(C)(C)CO4.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The InChIKey is HWIKBSBEYSRIFA-JQTATQCYSA-N. The full InChI is InChI=1S/C34H54O6/c1-23(2)26-18-31(5)27(10-14-33(31,36)12-7-17-38-24-8-6-16-37-19-24)25-9-13-32(35)20-34(15-11-28(32)29(25)26)39-21-30(3,4)22-40-34/h24-27,35-36H,1,6-22H2,2-5H3/t24?,25-,26+,27-,31-,32+,33-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

(5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 558.80 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-3-yloxy)propyl]-11'-prop-1-en-2-ylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 18637193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).