(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione

C20H22O2 — CID 91065445

IUPAC(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@]2(C)C(=CC1=O)C=C[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H22O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h4-5,8,10,14-15H,1,6-7,9,11H2,2-3H3/t14-,15-,19-,20-/m0/s1
InChIKeyIOADINYQWFHYHS-SLUIBLPYSA-N
MW294.39 g/mol
LogP3.95
Rot. Bonds

About (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 91065445) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID91065445
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@]2(C)C(=CC1=O)C=C[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H22O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h4-5,8,10,14-15H,1,6-7,9,11H2,2-3H3/t14-,15-,19-,20-/m0/s1
InChIKeyIOADINYQWFHYHS-SLUIBLPYSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione (CID 91065445) is (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C[C@@]2(C)C(=CC1=O)C=C[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IOADINYQWFHYHS-SLUIBLPYSA-N. The full InChI is InChI=1S/C20H22O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h4-5,8,10,14-15H,1,6-7,9,11H2,2-3H3/t14-,15-,19-,20-/m0/s1.
What are the key properties of (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 294.39 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 91065445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).