(8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

C22H27F5O3 — CID 86676105

IUPAC(8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F)CC1(CC4)OCCO1
InChIInChI=1S/C22H27F5O3/c1-18-7-4-15-14-5-8-19(29-10-11-30-19)12-13(14)2-3-16(15)17(18)6-9-20(18,28)21(23,24)22(25,26)27/h4,16-17,28H,2-3,5-12H2,1H3/t16-,17+,18+,20+/m1/s1
InChIKeyKVZHXEXAVTYIJT-LXZJYRNTSA-N
MW434.45 g/mol
LogP5.30
Rot. Bonds1

About (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

(8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (PubChem CID 86676105) has the molecular formula C22H27F5O3 and a molecular weight of 434.45 g/mol. Its IUPAC name is (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.

Molecular Properties

Compound Name(8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
PubChem CID86676105
Molecular FormulaC22H27F5O3
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name(8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F)CC1(CC4)OCCO1
InChIInChI=1S/C22H27F5O3/c1-18-7-4-15-14-5-8-19(29-10-11-30-19)12-13(14)2-3-16(15)17(18)6-9-20(18,28)21(23,24)22(25,26)27/h4,16-17,28H,2-3,5-12H2,1H3/t16-,17+,18+,20+/m1/s1
InChIKeyKVZHXEXAVTYIJT-LXZJYRNTSA-N
XLogP5.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The IUPAC name of (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (CID 86676105) is (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.
What is the SMILES notation for (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The canonical SMILES for (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F)CC1(CC4)OCCO1.
What is the InChIKey of (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The InChIKey is KVZHXEXAVTYIJT-LXZJYRNTSA-N. The full InChI is InChI=1S/C22H27F5O3/c1-18-7-4-15-14-5-8-19(29-10-11-30-19)12-13(14)2-3-16(15)17(18)6-9-20(18,28)21(23,24)22(25,26)27/h4,16-17,28H,2-3,5-12H2,1H3/t16-,17+,18+,20+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
(8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol has a molecular weight of 434.45 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is sourced from PubChem (CID 86676105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).