(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C31H51FO2 — CID 134933678

IUPAC(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCCC(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C(C)C
InChIInChI=1S/C31H51FO2/c1-7-22(20(2)3)9-8-21(4)24-10-11-25-28-26(12-13-30(24,25)6)29(5)14-15-31(33-16-17-34-31)19-23(29)18-27(28)32/h8-9,20-28H,7,10-19H2,1-6H3/b9-8+/t21-,22?,23+,24-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKeyDUOUBCZMXZJOKW-KTWZNDMBSA-N
MW474.75 g/mol
LogP8.21
Rot. Bonds5

About (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 134933678) has the molecular formula C31H51FO2 and a molecular weight of 474.75 g/mol. Its IUPAC name is (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID134933678
Molecular FormulaC31H51FO2
Molecular Weight474.75 g/mol
Exact Mass474.39
IUPAC Name(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCCC(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C(C)C
InChIInChI=1S/C31H51FO2/c1-7-22(20(2)3)9-8-21(4)24-10-11-25-28-26(12-13-30(24,25)6)29(5)14-15-31(33-16-17-34-31)19-23(29)18-27(28)32/h8-9,20-28H,7,10-19H2,1-6H3/b9-8+/t21-,22?,23+,24-,25+,26+,27-,28+,29+,30-/m1/s1
InChIKeyDUOUBCZMXZJOKW-KTWZNDMBSA-N
XLogP8.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.75
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 134933678) is (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is CCC(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5)C(C)C.
What is the InChIKey of (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is DUOUBCZMXZJOKW-KTWZNDMBSA-N. The full InChI is InChI=1S/C31H51FO2/c1-7-22(20(2)3)9-8-21(4)24-10-11-25-28-26(12-13-30(24,25)6)29(5)14-15-31(33-16-17-34-31)19-23(29)18-27(28)32/h8-9,20-28H,7,10-19H2,1-6H3/b9-8+/t21-,22?,23+,24-,25+,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 474.75 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7-fluoro-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 134933678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).