(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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

C29H55N3O — CID 56666505

IUPAC(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H55N3O/c1-21(20-33)25-9-10-26-24-8-7-22-19-23(32-18-6-17-31-16-5-4-15-30)11-13-28(22,2)27(24)12-14-29(25,26)3/h21-27,31-33H,4-20,30H2,1-3H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyFIDDIKJIFFBZQA-OWDZWQNUSA-N
MW461.78 g/mol
LogP4.95
Rot. Bonds11

About (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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

(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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 (PubChem CID 56666505) has the molecular formula C29H55N3O and a molecular weight of 461.78 g/mol. Its IUPAC name is (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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.

Molecular Properties

Compound Name(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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
PubChem CID56666505
Molecular FormulaC29H55N3O
Molecular Weight461.78 g/mol
Exact Mass461.43
IUPAC Name(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H55N3O/c1-21(20-33)25-9-10-26-24-8-7-22-19-23(32-18-6-17-31-16-5-4-15-30)11-13-28(22,2)27(24)12-14-29(25,26)3/h21-27,31-33H,4-20,30H2,1-3H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyFIDDIKJIFFBZQA-OWDZWQNUSA-N
XLogP4.95
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 56669917
(4R)-4-[(3S,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 163675704
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10231762
(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
CID 134356144
(3S,5S,10S,13R,17R)-3-[4-(4-aminobutylamino)butylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 157390578
(3S,5R,7R,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 121399458
(4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-N-propan-2-ylbutanamide
CID 142305141
(3R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 90057768
(3R,5S,6R,10R,13R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 138742196
[(3R)-6-[(3S,8S,10S,13R)-3-[3-(4-aminobutylamino)propylamino]-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-methylhexan-3-yl] hydrogen sulfate
CID 144703020
methyl (4S)-4-[(3S,5R,10S,13R)-3-(2-aminoethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58665707
(4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylhex-5-ynamide
CID 134355969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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?
The IUPAC name of (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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 56666505) is (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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.
What is the SMILES notation for (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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?
The canonical SMILES for (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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 is C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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?
The InChIKey is FIDDIKJIFFBZQA-OWDZWQNUSA-N. The full InChI is InChI=1S/C29H55N3O/c1-21(20-33)25-9-10-26-24-8-7-22-19-23(32-18-6-17-31-16-5-4-15-30)11-13-28(22,2)27(24)12-14-29(25,26)3/h21-27,31-33H,4-20,30H2,1-3H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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?
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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 has a molecular weight of 461.78 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-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 is sourced from PubChem (CID 56666505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).