1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C21H36O2 — CID 22213858

IUPAC1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12CO
InChIInChI=1S/C21H36O2/c1-14(23)17-8-9-19-16-7-6-15-5-3-4-11-20(15,2)18(16)10-12-21(17,19)13-22/h14-19,22-23H,3-13H2,1-2H3/t14?,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyFRYRUPALDZRWCF-CVEMBGAXSA-N
MW320.52 g/mol
LogP4.39
Rot. Bonds2

About 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 22213858) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID22213858
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12CO
InChIInChI=1S/C21H36O2/c1-14(23)17-8-9-19-16-7-6-15-5-3-4-11-20(15,2)18(16)10-12-21(17,19)13-22/h14-19,22-23H,3-13H2,1-2H3/t14?,15-,16-,17-,18+,19+,20+,21+/m1/s1
InChIKeyFRYRUPALDZRWCF-CVEMBGAXSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol with MolForge

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Related Compounds

1-(13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 171642602
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 67422765
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
[10-methyl-17-[2-(methylamino)propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
CID 551701
(4S)-4-[(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 124897386
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,3-diol
CID 90867580
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 68522867

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 22213858) is 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12CO.
What is the InChIKey of 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is FRYRUPALDZRWCF-CVEMBGAXSA-N. The full InChI is InChI=1S/C21H36O2/c1-14(23)17-8-9-19-16-7-6-15-5-3-4-11-20(15,2)18(16)10-12-21(17,19)13-22/h14-19,22-23H,3-13H2,1-2H3/t14?,15-,16-,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 320.52 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 22213858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).