(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

C21H34 — CID 173330052

IUPAC(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@@H]4[C@H]3CC[C@]12CC
InChIInChI=1S/C21H34/c1-3-16-10-12-20-19-11-9-15-7-5-6-8-17(15)18(19)13-14-21(16,20)4-2/h3,15-20H,1,4-14H2,2H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyQKUZTTIZVHHNAD-MZLRYNDKSA-N
MW286.50 g/mol
LogP6.22
Rot. Bonds2

About (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 173330052) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID173330052
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@@H]4[C@H]3CC[C@]12CC
InChIInChI=1S/C21H34/c1-3-16-10-12-20-19-11-9-15-7-5-6-8-17(15)18(19)13-14-21(16,20)4-2/h3,15-20H,1,4-14H2,2H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyQKUZTTIZVHHNAD-MZLRYNDKSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene with MolForge

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Filicene
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Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (CID 173330052) is (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@@H]4[C@H]3CC[C@]12CC.
What is the InChIKey of (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is QKUZTTIZVHHNAD-MZLRYNDKSA-N. The full InChI is InChI=1S/C21H34/c1-3-16-10-12-20-19-11-9-15-7-5-6-8-17(15)18(19)13-14-21(16,20)4-2/h3,15-20H,1,4-14H2,2H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 286.50 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 173330052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).