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

C22H33NO3 — CID 99566385

IUPAC(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
SMILESC[C@]12CC[C@@](O)(C#N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C22H33NO3/c1-19-9-10-21(24,14-23)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-22(20)25-11-12-26-22/h15-18,24H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyLLOYXBYLIJXIJG-TVWVXWENSA-N
MW359.51 g/mol
LogP4.03
Rot. Bonds

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

(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile (PubChem CID 99566385) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile.

Molecular Properties

Compound Name(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
PubChem CID99566385
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
SMILESC[C@]12CC[C@@](O)(C#N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C22H33NO3/c1-19-9-10-21(24,14-23)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-22(20)25-11-12-26-22/h15-18,24H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyLLOYXBYLIJXIJG-TVWVXWENSA-N
XLogP4.03
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3'S,5'S,8'R,9'S,10'R,13'R,14'R)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
CID 162807673
(3'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3'-prop-2-enylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11349337
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11315355
(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566155
(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566156
(3R,5S,8R,9S,10S,13R,14R,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867691
(3R,5S,8R,9S,10S,13R,14R,17R)-3-ethynyl-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867679
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(5'R,8'R,9'R,10'S,13'S,14'R,17'S)-17'-ethynyl-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'-ol
CID 124916693
(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]
CID 123679351

Frequently Asked Questions

What is the IUPAC name of (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile?
The IUPAC name of (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile (CID 99566385) is (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile.
What is the SMILES notation for (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile?
The canonical SMILES for (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile is C[C@]12CC[C@@](O)(C#N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile?
The InChIKey is LLOYXBYLIJXIJG-TVWVXWENSA-N. The full InChI is InChI=1S/C22H33NO3/c1-19-9-10-21(24,14-23)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-22(20)25-11-12-26-22/h15-18,24H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile?
(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile has a molecular weight of 359.51 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile is sourced from PubChem (CID 99566385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).