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

C37H50O6 — CID 70467261

About (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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 70467261) has the molecular formula C37H50O6 and a molecular weight of 590.80 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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: 70467261
• Molecular Formula: C37H50O6
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.36
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C#CCOC3CCCCO3)[C@@]2(C)C[C@@H]4c2ccccc2)OC1
• InChI: InChI=1S/C37H50O6/c1-33(2)24-42-37(43-25-33)19-15-30-32-27(13-17-35(30,38)23-37)29-14-18-36(39,16-9-21-41-31-12-7-8-20-40-31)34(29,3)22-28(32)26-10-5-4-6-11-26/h4-6,10-11,27-29,31,38-39H,7-8,12-15,17-25H2,1-3H3/t27-,28+,29-,31?,34-,35+,36-/m0/s1
• InChIKey: CPGXTNOVPFRITA-AJEWHMMSSA-N
• XLogP: 6.26
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 70467261) is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C#CCOC3CCCCO3)[C@@]2(C)C[C@@H]4c2ccccc2)OC1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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 CPGXTNOVPFRITA-AJEWHMMSSA-N. The full InChI is InChI=1S/C37H50O6/c1-33(2)24-42-37(43-25-33)19-15-30-32-27(13-17-35(30,38)23-37)29-14-18-36(39,16-9-21-41-31-12-7-8-20-40-31)34(29,3)22-28(32)26-10-5-4-6-11-26/h4-6,10-11,27-29,31,38-39H,7-8,12-15,17-25H2,1-3H3/t27-,28+,29-,31?,34-,35+,36-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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 590.80 g/mol, XLogP of 6.26, 3 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'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-phenylspiro[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 70467261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).