(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile

C22H27NO3 — CID 90679210

IUPAC(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](C#N)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H27NO3/c1-21-7-4-17-16-3-2-15(24)11-13(16)10-14(12-23)20(17)18(21)5-8-22(21)9-6-19(25)26-22/h11,14,16-18,20H,2-10H2,1H3/t14-,16-,17+,18-,20+,21-,22+/m0/s1
InChIKeyJNRYUJUOTMYCON-RQVBOZGFSA-N
MW353.46 g/mol
LogP3.95
Rot. Bonds

About (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile

(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile (PubChem CID 90679210) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
PubChem CID90679210
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](C#N)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H27NO3/c1-21-7-4-17-16-3-2-15(24)11-13(16)10-14(12-23)20(17)18(21)5-8-22(21)9-6-19(25)26-22/h11,14,16-18,20H,2-10H2,1H3/t14-,16-,17+,18-,20+,21-,22+/m0/s1
InChIKeyJNRYUJUOTMYCON-RQVBOZGFSA-N
XLogP3.95
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile with MolForge

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Related Compounds

(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 10366543
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11316899
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-(125I)iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11190132
(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 88984992
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
(10R,13S,17S)-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 18594033
(8R,9R,10R,13S,14S,17R)-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 7076287
(8R,9S,10S,13R,14R,17R)-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 11888958
(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
(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile (CID 90679210) is (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile is C[C@]12CC[C@H]3[C@@H]([C@H](C#N)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21CCC(=O)O1.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile?
The InChIKey is JNRYUJUOTMYCON-RQVBOZGFSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21-7-4-17-16-3-2-15(24)11-13(16)10-14(12-23)20(17)18(21)5-8-22(21)9-6-19(25)26-22/h11,14,16-18,20H,2-10H2,1H3/t14-,16-,17+,18-,20+,21-,22+/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile?
(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile has a molecular weight of 353.46 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile is sourced from PubChem (CID 90679210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).