(8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C26H38O3S2 — CID 54395899

IUPAC(8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC1(OC2CCCCO2)C[C@H]2C(=CC13SCCS3)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H38O3S2/c1-24-11-10-18-19(21(24)8-9-22(24)27)7-6-17-15-26(30-13-14-31-26)25(2,16-20(17)18)29-23-5-3-4-12-28-23/h15,18-21,23H,3-14,16H2,1-2H3/t18-,19+,20-,21-,23?,24-,25?/m0/s1
InChIKeyVJXPLZOVYQECTA-URLZZUGASA-N
MW462.72 g/mol
LogP6.22
Rot. Bonds2

About (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 54395899) has the molecular formula C26H38O3S2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID54395899
Molecular FormulaC26H38O3S2
Molecular Weight462.72 g/mol
Exact Mass462.23
IUPAC Name(8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC1(OC2CCCCO2)C[C@H]2C(=CC13SCCS3)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H38O3S2/c1-24-11-10-18-19(21(24)8-9-22(24)27)7-6-17-15-26(30-13-14-31-26)25(2,16-20(17)18)29-23-5-3-4-12-28-23/h15,18-21,23H,3-14,16H2,1-2H3/t18-,19+,20-,21-,23?,24-,25?/m0/s1
InChIKeyVJXPLZOVYQECTA-URLZZUGASA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10339273
(2S,8R,9S,10R,13S,14S)-2-deuterio-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155614796
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 56639338
(8R,9S,10R,13S,14S)-1,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70167829
(1S,8R,9S,10R,13S,14S)-1-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70271285
(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102383595
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155350133

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 54395899) is (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CC1(OC2CCCCO2)C[C@H]2C(=CC13SCCS3)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is VJXPLZOVYQECTA-URLZZUGASA-N. The full InChI is InChI=1S/C26H38O3S2/c1-24-11-10-18-19(21(24)8-9-22(24)27)7-6-17-15-26(30-13-14-31-26)25(2,16-20(17)18)29-23-5-3-4-12-28-23/h15,18-21,23H,3-14,16H2,1-2H3/t18-,19+,20-,21-,23?,24-,25?/m0/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 462.72 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S)-2',13'-dimethyl-2'-(oxan-2-yloxy)spiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 54395899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).