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

C21H32O3 — CID 124910665

IUPAC(5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
SMILESC[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@H]1C(=O)C2)OCCO4
InChIInChI=1S/C21H32O3/c1-19-7-3-4-16(19)15-6-5-14-12-21(23-10-11-24-21)9-8-20(14,2)18(15)17(22)13-19/h14-16,18H,3-13H2,1-2H3/t14-,15+,16+,18-,19+,20-/m0/s1
InChIKeyZQDFDIIVEXMNKF-ANOHPKFUSA-N
MW332.48 g/mol
LogP4.34
Rot. Bonds

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

(5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one (PubChem CID 124910665) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one.

Molecular Properties

Compound Name(5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
PubChem CID124910665
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
SMILESC[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@H]1C(=O)C2)OCCO4
InChIInChI=1S/C21H32O3/c1-19-7-3-4-16(19)15-6-5-14-12-21(23-10-11-24-21)9-8-20(14,2)18(15)17(22)13-19/h14-16,18H,3-13H2,1-2H3/t14-,15+,16+,18-,19+,20-/m0/s1
InChIKeyZQDFDIIVEXMNKF-ANOHPKFUSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5'S,8'R,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874451
(5'S,8'S,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874449
(5'R,8'S,9'S,10'S,13'S,14'R,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 124898977
(3R,5R,8S,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035982
10,13-dimethyl-3,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 543526
(5S,8R,9R,10S,13R,14R)-9-bromo-10,13-dimethylspiro[1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125031025
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,8,9,9b,11-dodecahydro-1H-indeno[5,4-f]quinoline-7,10-dione
CID 151342664
(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
(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
(3R,5S,8R,9R,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125028164
(5S,8R,9R,10R,13R,14S,17S)-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]-17-ol
CID 7052586
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 134451811

Frequently Asked Questions

What is the IUPAC name of (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
The IUPAC name of (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one (CID 124910665) is (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one.
What is the SMILES notation for (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
The canonical SMILES for (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one is C[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@H]1C(=O)C2)OCCO4.
What is the InChIKey of (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
The InChIKey is ZQDFDIIVEXMNKF-ANOHPKFUSA-N. The full InChI is InChI=1S/C21H32O3/c1-19-7-3-4-16(19)15-6-5-14-12-21(23-10-11-24-21)9-8-20(14,2)18(15)17(22)13-19/h14-16,18H,3-13H2,1-2H3/t14-,15+,16+,18-,19+,20-/m0/s1.
What are the key properties of (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
(5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one has a molecular weight of 332.48 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,8'R,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one is sourced from PubChem (CID 124910665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).