2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile

C28H47NO2 — CID 167490328

IUPAC2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile
SMILESCCC(C#N)C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H47NO2/c1-5-19(17-29)26(31)11-6-18(2)23-9-10-24-22-8-7-20-16-21(30)12-14-27(20,3)25(22)13-15-28(23,24)4/h18-26,30-31H,5-16H2,1-4H3
InChIKeyYEHHFZNNUMETMD-UHFFFAOYSA-N
MW429.69 g/mol
LogP6.33
Rot. Bonds6

About 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile

2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile (PubChem CID 167490328) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile
PubChem CID167490328
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile
SMILESCCC(C#N)C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H47NO2/c1-5-19(17-29)26(31)11-6-18(2)23-9-10-24-22-8-7-20-16-21(30)12-14-27(20,3)25(22)13-15-28(23,24)4/h18-26,30-31H,5-16H2,1-4H3
InChIKeyYEHHFZNNUMETMD-UHFFFAOYSA-N
XLogP6.33
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile with MolForge

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Related Compounds

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170101122
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 135212131
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
CID 167490428
10,13-dimethyl-17-(5-propan-2-ylhept-6-yn-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23545490
ethane;(6R)-3-hydroxy-6-[(5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanenitrile
CID 167490427
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3S,5R,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 126582629
(2R,3R,6R)-2,3-dihydroxy-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 22833587
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750284

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile?
The IUPAC name of 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile (CID 167490328) is 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile.
What is the SMILES notation for 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile?
The canonical SMILES for 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile is CCC(C#N)C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile?
The InChIKey is YEHHFZNNUMETMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO2/c1-5-19(17-29)26(31)11-6-18(2)23-9-10-24-22-8-7-20-16-21(30)12-14-27(20,3)25(22)13-15-28(23,24)4/h18-26,30-31H,5-16H2,1-4H3.
What are the key properties of 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile?
2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile has a molecular weight of 429.69 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanenitrile is sourced from PubChem (CID 167490328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).