ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate

C27H38O5 — CID 71090858

About ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate

ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate (PubChem CID 71090858) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate
• PubChem CID: 71090858
• Molecular Formula: C27H38O5
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.27
• IUPAC Name: ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate
• SMILES: CCOC(=O)CCC[C@H]1CC2(OCCO2)[C@@]2(C)CC[C@@H]3c4cc(C)c(O)cc4CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H38O5/c1-4-30-24(29)7-5-6-19-16-27(31-12-13-32-27)26(3)11-10-20-21(25(19)26)9-8-18-15-23(28)17(2)14-22(18)20/h14-15,19-21,25,28H,4-13,16H2,1-3H3/t19-,20-,21+,25-,26-/m0/s1
• InChIKey: OOPFSPUHCQDXOY-TZEUXNATSA-N
• XLogP: 5.26
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate?

The IUPAC name of ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate (CID 71090858) is ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate.

What is the SMILES notation for ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate?

The canonical SMILES for ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate is CCOC(=O)CCC[C@H]1CC2(OCCO2)[C@@]2(C)CC[C@@H]3c4cc(C)c(O)cc4CC[C@H]3[C@H]12.

What is the InChIKey of ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate?

The InChIKey is OOPFSPUHCQDXOY-TZEUXNATSA-N. The full InChI is InChI=1S/C27H38O5/c1-4-30-24(29)7-5-6-19-16-27(31-12-13-32-27)26(3)11-10-20-21(25(19)26)9-8-18-15-23(28)17(2)14-22(18)20/h14-15,19-21,25,28H,4-13,16H2,1-3H3/t19-,20-,21+,25-,26-/m0/s1.

What are the key properties of ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate?

ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate has a molecular weight of 442.60 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate is sourced from PubChem (CID 71090858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).