2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile

C19H25NO3 — CID 25022852

IUPAC2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile
SMILESC[C@]1(C=O)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)C1CC#N
InChIInChI=1S/C19H25NO3/c1-18(11-21)8-5-14-12(13(18)7-10-20)3-4-15-17(23)16(22)6-9-19(14,15)2/h11-14,23H,3-9H2,1-2H3/t12-,13?,14-,18+,19+/m0/s1
InChIKeyUXHCLIDMFYHRIY-PZAJFETHSA-N
MW315.41 g/mol
LogP3.72
Rot. Bonds2

About 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile

2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile (PubChem CID 25022852) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile
PubChem CID25022852
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile
SMILESC[C@]1(C=O)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)C1CC#N
InChIInChI=1S/C19H25NO3/c1-18(11-21)8-5-14-12(13(18)7-10-20)3-4-15-17(23)16(22)6-9-19(14,15)2/h11-14,23H,3-9H2,1-2H3/t12-,13?,14-,18+,19+/m0/s1
InChIKeyUXHCLIDMFYHRIY-PZAJFETHSA-N
XLogP3.72
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,15S)-15-hexyl-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14234175
(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 88760253
(8R,9S,10R,13S,14S,17R)-4-chloro-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15485743
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
CID 134970664
ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 123133938
(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 69424787
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879836
(8R,9S,10R,13S,14S,17S)-4-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68730646
(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633
2-[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 11914685
17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 72585633

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
The IUPAC name of 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile (CID 25022852) is 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile is C[C@]1(C=O)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)C1CC#N.
What is the InChIKey of 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
The InChIKey is UXHCLIDMFYHRIY-PZAJFETHSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(11-21)8-5-14-12(13(18)7-10-20)3-4-15-17(23)16(22)6-9-19(14,15)2/h11-14,23H,3-9H2,1-2H3/t12-,13?,14-,18+,19+/m0/s1.
What are the key properties of 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile?
2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile has a molecular weight of 315.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,4bR,10aR)-2-formyl-8-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]acetonitrile is sourced from PubChem (CID 25022852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).