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

C23H41NO — CID 100985754

IUPAC2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol
SMILESCN(CCO)CC1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C23H41NO/c1-22-11-9-20-19(8-7-18-6-4-5-10-23(18,20)2)21(22)14-17(15-22)16-24(3)12-13-25/h17-21,25H,4-16H2,1-3H3/t17?,18-,19-,20+,21+,22-,23+/m1/s1
InChIKeyDORHGHIVEYHHCB-HCBOQGAISA-N
MW347.59 g/mol
LogP4.96
Rot. Bonds4

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

2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol (PubChem CID 100985754) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol
PubChem CID100985754
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol
SMILESCN(CCO)CC1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C23H41NO/c1-22-11-9-20-19(8-7-18-6-4-5-10-23(18,20)2)21(22)14-17(15-22)16-24(3)12-13-25/h17-21,25H,4-16H2,1-3H3/t17?,18-,19-,20+,21+,22-,23+/m1/s1
InChIKeyDORHGHIVEYHHCB-HCBOQGAISA-N
XLogP4.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-amine
CID 558589
(5R,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 11917288
(5R,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 7829981
4-[[(5R,8S,9S,10S,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methylamino]phenol
CID 10861857
[(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 7052935
[(5R,8S,9S,10S,13S,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125028329
(5R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 67745142
(10S,13S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386577
(5R,8R,9R,10S,13S,14S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897848
(5S,8R,9S,10S,13R,14R,17R)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11905619
N-[4-[(2S,10aS,12aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-2-yl]butyl]-N-hexadecylhexadecan-1-amine
CID 155275445
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol (CID 100985754) is 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol is CN(CCO)CC1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1.
What is the InChIKey of 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol?
The InChIKey is DORHGHIVEYHHCB-HCBOQGAISA-N. The full InChI is InChI=1S/C23H41NO/c1-22-11-9-20-19(8-7-18-6-4-5-10-23(18,20)2)21(22)14-17(15-22)16-24(3)12-13-25/h17-21,25H,4-16H2,1-3H3/t17?,18-,19-,20+,21+,22-,23+/m1/s1.
What are the key properties of 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol?
2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol has a molecular weight of 347.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 100985754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).