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

C26H41NO2 — CID 66706094

IUPAC2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine
SMILESCNCCO[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H41NO2/c1-25-11-8-20(29-15-13-27-3)16-19(25)4-5-21-23-7-6-22(18-10-14-28-17-18)26(23,2)12-9-24(21)25/h10,14,17,19-24,27H,4-9,11-13,15-16H2,1-3H3/t19-,20+,21+,22-,23-,24+,25+,26-/m1/s1
InChIKeyOSJCWBQKAWRXFV-BHHKCJQWSA-N
MW399.62 g/mol
LogP6.01
Rot. Bonds5

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

2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine (PubChem CID 66706094) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine
PubChem CID66706094
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine
SMILESCNCCO[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H41NO2/c1-25-11-8-20(29-15-13-27-3)16-19(25)4-5-21-23-7-6-22(18-10-14-28-17-18)26(23,2)12-9-24(21)25/h10,14,17,19-24,27H,4-9,11-13,15-16H2,1-3H3/t19-,20+,21+,22-,23-,24+,25+,26-/m1/s1
InChIKeyOSJCWBQKAWRXFV-BHHKCJQWSA-N
XLogP6.01
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 66697511
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043520
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-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 70045955
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 67680511
4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine
CID 66697522
2-[2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
CID 70075174
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70048660
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70076772
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70046049
3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 70045680
2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 67739154
2-[[(5R,8R,9S,10S,13S,14R,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]guanidine
CID 91518173

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine (CID 66706094) is 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine is CNCCO[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine?
The InChIKey is OSJCWBQKAWRXFV-BHHKCJQWSA-N. The full InChI is InChI=1S/C26H41NO2/c1-25-11-8-20(29-15-13-27-3)16-19(25)4-5-21-23-7-6-22(18-10-14-28-17-18)26(23,2)12-9-24(21)25/h10,14,17,19-24,27H,4-9,11-13,15-16H2,1-3H3/t19-,20+,21+,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine?
2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine has a molecular weight of 399.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylethanamine is sourced from PubChem (CID 66706094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).