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

C26H39NO2 — CID 134455013

IUPAC17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1CCC1C2CCC2(C)C(CC(O)c3cccnc3)CCC12
InChIInChI=1S/C26H39NO2/c1-25-11-9-20(28)14-18(25)5-7-21-22-8-6-19(26(22,2)12-10-23(21)25)15-24(29)17-4-3-13-27-16-17/h3-4,13,16,18-24,28-29H,5-12,14-15H2,1-2H3
InChIKeyHBUJKYRKEHUBNW-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.52
Rot. Bonds3

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

17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134455013) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134455013
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1CCC1C2CCC2(C)C(CC(O)c3cccnc3)CCC12
InChIInChI=1S/C26H39NO2/c1-25-11-9-20(28)14-18(25)5-7-21-22-8-6-19(26(22,2)12-10-23(21)25)15-24(29)17-4-3-13-27-16-17/h3-4,13,16,18-24,28-29H,5-12,14-15H2,1-2H3
InChIKeyHBUJKYRKEHUBNW-UHFFFAOYSA-N
XLogP5.52
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

17-(4-hydroxy-4-phenylbutyl)-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 142332453
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134151699
(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 170098332
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-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 170099150
(5R)-10,13-dimethyl-17-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167251742
1-[(3S,8R,9S,10S,13S,14S,17S)-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]-3-pyridin-3-ylpropan-1-one
CID 129093201
(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-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 11761133
(13R,17R)-17-[(2S)-3-(4,4-dimethylcyclohexyl)-2-hydroxypropyl]-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 170098765
(3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-hydroxypropyl]-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 167252007
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-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 125027754
(3S,10S,13R,17S)-17-ethyl-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 11630869

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(2-hydroxy-2-pyridin-3-ylethyl)-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 134455013) is 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1CCC1C2CCC2(C)C(CC(O)c3cccnc3)CCC12.
What is the InChIKey of 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HBUJKYRKEHUBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-25-11-9-20(28)14-18(25)5-7-21-22-8-6-19(26(22,2)12-10-23(21)25)15-24(29)17-4-3-13-27-16-17/h3-4,13,16,18-24,28-29H,5-12,14-15H2,1-2H3.
What are the key properties of 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 397.60 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxy-2-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134455013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).