(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one

C21H28O3 — CID 134452655

IUPAC(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H28O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h6,13,16,18H,3-5,7-12H2,1-2H3/t16-,18+,19+,20+/m1/s1
InChIKeyNOWDPYUVMGEIRA-GTAWCEEGSA-N
MW328.45 g/mol
LogP4.18
Rot. Bonds

About (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one

(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 134452655) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID134452655
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H28O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h6,13,16,18H,3-5,7-12H2,1-2H3/t16-,18+,19+,20+/m1/s1
InChIKeyNOWDPYUVMGEIRA-GTAWCEEGSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one (CID 134452655) is (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one is C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is NOWDPYUVMGEIRA-GTAWCEEGSA-N. The full InChI is InChI=1S/C21H28O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h6,13,16,18H,3-5,7-12H2,1-2H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
(8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 328.45 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 134452655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).