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

C30H47ClN2O4 — CID 155522931

IUPAC(4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride
SMILESC[C@H](CCC(=O)Nc1cccc(N)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.Cl
InChIInChI=1S/C30H46N2O4.ClH/c1-17(7-10-27(36)32-20-6-4-5-19(31)15-20)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-21(33)13-18(29)14-25(28)34;/h4-6,15,17-18,21-26,28,33-35H,7-14,16,31H2,1-3H3,(H,32,36);1H/t17-,18+,21-,22-,23+,24+,25-,26+,28+,29+,30-;/m1./s1
InChIKeyFZPNQWJWXBJPSW-CWWQMQEWSA-N
MW535.17 g/mol
LogP5.01
Rot. Bonds5

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

(4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride (PubChem CID 155522931) has the molecular formula C30H47ClN2O4 and a molecular weight of 535.17 g/mol. Its IUPAC name is (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride
PubChem CID155522931
Molecular FormulaC30H47ClN2O4
Molecular Weight535.17 g/mol
Exact Mass534.32
IUPAC Name(4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride
SMILESC[C@H](CCC(=O)Nc1cccc(N)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.Cl
InChIInChI=1S/C30H46N2O4.ClH/c1-17(7-10-27(36)32-20-6-4-5-19(31)15-20)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-21(33)13-18(29)14-25(28)34;/h4-6,15,17-18,21-26,28,33-35H,7-14,16,31H2,1-3H3,(H,32,36);1H/t17-,18+,21-,22-,23+,24+,25-,26+,28+,29+,30-;/m1./s1
InChIKeyFZPNQWJWXBJPSW-CWWQMQEWSA-N
XLogP5.01
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-anilino-5-oxopentan-2-yl]-6',6',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4,5-tetraoxane]-7-yl] acetate
CID 44560787
(4R)-N-(2-iodo-4-sulfamoylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 76311370
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-(3-sulfamoylphenyl)pentanamide
CID 76311371
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(2-sulfamoylphenyl)pentanamide
CID 76314958
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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-(4-sulfamoylphenyl)pentanamide
CID 76314959
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-(4-sulfamoylphenyl)pentanamide
CID 76314963
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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-(2-iodo-4-sulfamoylphenyl)pentanamide
CID 76314990
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]-N-(3-sulfamoylphenyl)pentanamide
CID 76315011

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride?
The IUPAC name of (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride (CID 155522931) is (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride.
What is the SMILES notation for (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride?
The canonical SMILES for (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride is C[C@H](CCC(=O)Nc1cccc(N)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.Cl.
What is the InChIKey of (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride?
The InChIKey is FZPNQWJWXBJPSW-CWWQMQEWSA-N. The full InChI is InChI=1S/C30H46N2O4.ClH/c1-17(7-10-27(36)32-20-6-4-5-19(31)15-20)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-21(33)13-18(29)14-25(28)34;/h4-6,15,17-18,21-26,28,33-35H,7-14,16,31H2,1-3H3,(H,32,36);1H/t17-,18+,21-,22-,23+,24+,25-,26+,28+,29+,30-;/m1./s1.
What are the key properties of (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride?
(4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride has a molecular weight of 535.17 g/mol, XLogP of 5.01, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-aminophenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;hydrochloride is sourced from PubChem (CID 155522931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).