(5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]

C27H44O2 — CID 157161493

About (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]

(5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 157161493) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

• Compound Name: (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
• PubChem CID: 157161493
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
• SMILES: CC=C1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(CC)[C@H]3CC[C@]12C)OCC(C)(C)CO5
• InChI: InChI=1S/C27H44O2/c1-6-19-9-11-22-21-10-8-20-16-27(28-17-24(3,4)18-29-27)15-14-26(20,7-2)23(21)12-13-25(19,22)5/h6,20-23H,7-18H2,1-5H3/t20-,21+,22+,23+,25-,26+/m1/s1
• InChIKey: ZJUOGJYBJQTKER-SVCGTXNNSA-N
• XLogP: 7.13
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?

The IUPAC name of (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] (CID 157161493) is (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene].

What is the SMILES notation for (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?

The canonical SMILES for (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] is CC=C1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(CC)[C@H]3CC[C@]12C)OCC(C)(C)CO5.

What is the InChIKey of (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?

The InChIKey is ZJUOGJYBJQTKER-SVCGTXNNSA-N. The full InChI is InChI=1S/C27H44O2/c1-6-19-9-11-22-21-10-8-20-16-27(28-17-24(3,4)18-29-27)15-14-26(20,7-2)23(21)12-13-25(19,22)5/h6,20-23H,7-18H2,1-5H3/t20-,21+,22+,23+,25-,26+/m1/s1.

What are the key properties of (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?

(5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 400.65 g/mol, XLogP of 7.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 157161493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).