(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C26H37NO3S — CID 143419638

IUPAC(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCN(C)CCS[C@@H]1CC2=CC(=O)CCC2(C)C2=CC[C@@]3(C)C(CCC34CCC(=O)O4)C21
InChIInChI=1S/C26H37NO3S/c1-24-9-5-18(28)15-17(24)16-21(31-14-13-27(3)4)23-19(24)6-10-25(2)20(23)7-11-26(25)12-8-22(29)30-26/h6,15,20-21,23H,5,7-14,16H2,1-4H3/t20?,21-,23?,24?,25+,26?/m1/s1
InChIKeyXQYWVSXJZYVCHX-QUWGLWORSA-N
MW443.65 g/mol
LogP4.79
Rot. Bonds4

About (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 143419638) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID143419638
Molecular FormulaC26H37NO3S
Molecular Weight443.65 g/mol
Exact Mass443.25
IUPAC Name(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCN(C)CCS[C@@H]1CC2=CC(=O)CCC2(C)C2=CC[C@@]3(C)C(CCC34CCC(=O)O4)C21
InChIInChI=1S/C26H37NO3S/c1-24-9-5-18(28)15-17(24)16-21(31-14-13-27(3)4)23-19(24)6-10-25(2)20(23)7-11-26(25)12-8-22(29)30-26/h6,15,20-21,23H,5,7-14,16H2,1-4H3/t20?,21-,23?,24?,25+,26?/m1/s1
InChIKeyXQYWVSXJZYVCHX-QUWGLWORSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 23257018
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251
(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 71189716
deuterium monohydride;(7R,10R,13S)-7,10,11,13-tetramethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;(7R,10S,13S)-7,10,13-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159234244
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 102195070
(7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91532835
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
[(E)-3-[(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]-3-oxoprop-1-enyl] acetate;1-hydroperoxy-1-methoxy-3-methylbutan-2-one;hydroxy(oxo)vanadium;hydroiodide
CID 161394760
CID 72659093
CID 72659093

Frequently Asked Questions

What is the IUPAC name of (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 143419638) is (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CN(C)CCS[C@@H]1CC2=CC(=O)CCC2(C)C2=CC[C@@]3(C)C(CCC34CCC(=O)O4)C21.
What is the InChIKey of (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is XQYWVSXJZYVCHX-QUWGLWORSA-N. The full InChI is InChI=1S/C26H37NO3S/c1-24-9-5-18(28)15-17(24)16-21(31-14-13-27(3)4)23-19(24)6-10-25(2)20(23)7-11-26(25)12-8-22(29)30-26/h6,15,20-21,23H,5,7-14,16H2,1-4H3/t20?,21-,23?,24?,25+,26?/m1/s1.
What are the key properties of (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 443.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 143419638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).