(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one

C21H30O3 — CID 154164000

IUPAC(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12C=CC3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3
InChIInChI=1S/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h9-10,14-17H,3-8,11-13H2,1-2H3/t14?,15-,16-,17-,19-,20-/m0/s1
InChIKeyQEUMZHMAZXTRKY-VIVDETTOSA-N
MW330.47 g/mol
LogP4.12
Rot. Bonds

About (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one

(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 154164000) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID154164000
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12C=CC3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3
InChIInChI=1S/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h9-10,14-17H,3-8,11-13H2,1-2H3/t14?,15-,16-,17-,19-,20-/m0/s1
InChIKeyQEUMZHMAZXTRKY-VIVDETTOSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(5S,8R,9S,10S,13S,14S)-2-chloro-10,13-dimethylspiro[5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-one
CID 88686070
(8R,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70465089
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 142612869

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one (CID 154164000) is (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one is C[C@]12C=CC3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is QEUMZHMAZXTRKY-VIVDETTOSA-N. The full InChI is InChI=1S/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h9-10,14-17H,3-8,11-13H2,1-2H3/t14?,15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one?
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 330.47 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 154164000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).