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

C21H29NO3 — CID 12992429

IUPAC(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@]2(O)C#N
InChIInChI=1S/C21H29NO3/c1-19-7-4-16-15-5-9-21(24-10-11-25-21)12-14(15)2-3-17(16)18(19)6-8-20(19,23)13-22/h12,15-18,23H,2-11H2,1H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyGTNMPELTKLRAHL-XGXHKTLJSA-N
MW343.47 g/mol
LogP3.56
Rot. Bonds

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

(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (PubChem CID 12992429) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
PubChem CID12992429
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@]2(O)C#N
InChIInChI=1S/C21H29NO3/c1-19-7-4-16-15-5-9-21(24-10-11-25-21)12-14(15)2-3-17(16)18(19)6-8-20(19,23)13-22/h12,15-18,23H,2-11H2,1H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyGTNMPELTKLRAHL-XGXHKTLJSA-N
XLogP3.56
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (CID 12992429) is (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is C[C@]12CC[C@H]3[C@@H](CCC4=CC5(CC[C@@H]43)OCCO5)[C@@H]1CC[C@]2(O)C#N.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The InChIKey is GTNMPELTKLRAHL-XGXHKTLJSA-N. The full InChI is InChI=1S/C21H29NO3/c1-19-7-4-16-15-5-9-21(24-10-11-25-21)12-14(15)2-3-17(16)18(19)6-8-20(19,23)13-22/h12,15-18,23H,2-11H2,1H3/t15-,16+,17+,18-,19-,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile has a molecular weight of 343.47 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is sourced from PubChem (CID 12992429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).