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

C36H52N2O — CID 91699603

IUPAC(1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESC[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12CNCc1ccccc1
InChIInChI=1S/C36H52N2O/c1-26(39)32-16-17-34-31-15-14-29-22-30(38(3)24-28-12-8-5-9-13-28)18-20-35(29,2)33(31)19-21-36(32,34)25-37-23-27-10-6-4-7-11-27/h4-13,26,29-34,37,39H,14-25H2,1-3H3/t26-,29-,30-,31+,32+,33-,34-,35-,36-/m0/s1
InChIKeyUROAENMKGQIECM-YIIBDBADSA-N
MW528.83 g/mol
LogP7.30
Rot. Bonds8

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

(1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 91699603) has the molecular formula C36H52N2O and a molecular weight of 528.83 g/mol. Its IUPAC name is (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 Name(1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 CID91699603
Molecular FormulaC36H52N2O
Molecular Weight528.83 g/mol
Exact Mass528.41
IUPAC Name(1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESC[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12CNCc1ccccc1
InChIInChI=1S/C36H52N2O/c1-26(39)32-16-17-34-31-15-14-29-22-30(38(3)24-28-12-8-5-9-13-28)18-20-35(29,2)33(31)19-21-36(32,34)25-37-23-27-10-6-4-7-11-27/h4-13,26,29-34,37,39H,14-25H2,1-3H3/t26-,29-,30-,31+,32+,33-,34-,35-,36-/m0/s1
InChIKeyUROAENMKGQIECM-YIIBDBADSA-N
XLogP7.30
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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

(1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583303
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 44576443
(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46942558
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722580
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722729
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 73349004
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156013180
(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-(benzylamino)pentan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156020604
(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 162643827
(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 162652758
US20230322846, Example 208
CID 146659395
US20230322846, Example 211
CID 146659408

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 91699603) is (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12CNCc1ccccc1.
What is the InChIKey of (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 UROAENMKGQIECM-YIIBDBADSA-N. The full InChI is InChI=1S/C36H52N2O/c1-26(39)32-16-17-34-31-15-14-29-22-30(38(3)24-28-12-8-5-9-13-28)18-20-35(29,2)33(31)19-21-36(32,34)25-37-23-27-10-6-4-7-11-27/h4-13,26,29-34,37,39H,14-25H2,1-3H3/t26-,29-,30-,31+,32+,33-,34-,35-,36-/m0/s1.
What are the key properties of (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
(1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 528.83 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S,5S,8R,9S,10S,13R,14S,17S)-13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-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 91699603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).