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

C22H40N2O — CID 11872368

IUPAC(3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCN(CCN)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H40N2O/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21/h15-20,25H,4-14,23H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyNDAWUPLIPPNPGL-BTUXLCJPSA-N
MW348.58 g/mol
LogP3.65
Rot. Bonds3

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

(3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 11872368) has the molecular formula C22H40N2O and a molecular weight of 348.58 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 Name(3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 CID11872368
Molecular FormulaC22H40N2O
Molecular Weight348.58 g/mol
Exact Mass348.31
IUPAC Name(3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCN(CCN)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H40N2O/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21/h15-20,25H,4-14,23H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyNDAWUPLIPPNPGL-BTUXLCJPSA-N
XLogP3.65
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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

(3R,5S,8R,9R,10S,13S,14R,17R)-17-[2-hydroxyethyl(methyl)amino]-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 124898982
(3S,5S,8S,9S,10S,13S,14R,17S)-17-(dimethylamino)-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 11873436
2-[2-[[(3S,5S,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]-methylamino]ethylamino]acetonitrile
CID 14463902
(3R,8R,9S,10S,13S,14S,17S)-17-amino-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 101071552
(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
(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,5R,8S,9R,10R,13S,14R,17R)-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 927753
(3S,5S,8S,9R,10S,13R,14R,17R)-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 124916576
(3R,5S,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]phenanthrene-3,17-diol
CID 15818
(5S,8R,9S,10S,13S,14S,17R)-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 142201786
(3R,5S,8S,9R,10S,13S,14R,17R)-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 124769024
(3S,5R,8S,9R,10R,13S,14S,17S)-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 1150501

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 11872368) is (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 CN(CCN)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 NDAWUPLIPPNPGL-BTUXLCJPSA-N. The full InChI is InChI=1S/C22H40N2O/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21/h15-20,25H,4-14,23H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 348.58 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14R,17S)-17-[2-aminoethyl(methyl)amino]-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 11872368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).