(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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

C31H58N2O — CID 134255436

IUPAC(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](CNCCCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H58N2O/c1-21(2)8-6-9-22(3)25-10-11-26-29-27(13-15-31(25,26)5)30(4)14-12-23(20-33-17-7-16-32)18-24(30)19-28(29)34/h21-29,33-34H,6-20,32H2,1-5H3/t22-,23+,24-,25-,26?,27?,28?,29?,30+,31-/m1/s1
InChIKeySDEWZRHABPGCTR-LBGHSSEESA-N
MW474.82 g/mol
LogP6.63
Rot. Bonds10

About (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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

(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 (PubChem CID 134255436) has the molecular formula C31H58N2O and a molecular weight of 474.82 g/mol. Its IUPAC name is (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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.

Molecular Properties

Compound Name(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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
PubChem CID134255436
Molecular FormulaC31H58N2O
Molecular Weight474.82 g/mol
Exact Mass474.45
IUPAC Name(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](CNCCCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H58N2O/c1-21(2)8-6-9-22(3)25-10-11-26-29-27(13-15-31(25,26)5)30(4)14-12-23(20-33-17-7-16-32)18-24(30)19-28(29)34/h21-29,33-34H,6-20,32H2,1-5H3/t22-,23+,24-,25-,26?,27?,28?,29?,30+,31-/m1/s1
InChIKeySDEWZRHABPGCTR-LBGHSSEESA-N
XLogP6.63
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 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

(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
(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)-3-(4-aminobutylamino)-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 134255518
(5R,7R,8S,9S,10R,13S,14R,17S)-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 125030036
(5R,7R,8R,9S,10S,13R,14S,17R)-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 12724566
[(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-7-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]-2-methylheptan-3-yl] hydrogen sulfate
CID 89003729
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(4R)-4-[(3S,7R,10S,13R,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]propylamino]-7-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]-N,N-di(propan-2-yl)pentanamide
CID 139440767
(6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)propylamino]-7-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]-2-methylheptanoic acid
CID 167617723
propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-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]pentanoate
CID 139423889
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-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-3-yl] acetate
CID 125034558

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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?
The IUPAC name of (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 134255436) is (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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.
What is the SMILES notation for (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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?
The canonical SMILES for (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](CNCCCN)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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?
The InChIKey is SDEWZRHABPGCTR-LBGHSSEESA-N. The full InChI is InChI=1S/C31H58N2O/c1-21(2)8-6-9-22(3)25-10-11-26-29-27(13-15-31(25,26)5)30(4)14-12-23(20-33-17-7-16-32)18-24(30)19-28(29)34/h21-29,33-34H,6-20,32H2,1-5H3/t22-,23+,24-,25-,26?,27?,28?,29?,30+,31-/m1/s1.
What are the key properties of (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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?
(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 has a molecular weight of 474.82 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 is sourced from PubChem (CID 134255436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).