4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide

C45H52N4O3 — CID 90941090

IUPAC4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(C(=O)NCCCCCCNCc6ccnc(-c7cc(C)ccn7)c6)cc5)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C45H52N4O3/c1-4-45(52)20-16-39-36-14-13-34-27-35(50)28-38(42(34)37(36)15-19-44(39,45)3)32-9-11-33(12-10-32)43(51)49-22-8-6-5-7-21-46-29-31-18-24-48-41(26-31)40-25-30(2)17-23-47-40/h1,9-12,17-18,23-28,36-37,39,46,50,52H,5-8,13-16,19-22,29H2,2-3H3,(H,49,51)/t36-,37+,39+,44+,45-/m1/s1
InChIKeyBRMKACARMHYDKU-ZKDKCOSOSA-N
MW696.94 g/mol
LogP8.13
Rot. Bonds12

About 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide

4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide (PubChem CID 90941090) has the molecular formula C45H52N4O3 and a molecular weight of 696.94 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide
PubChem CID90941090
Molecular FormulaC45H52N4O3
Molecular Weight696.94 g/mol
Exact Mass696.40
IUPAC Name4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(C(=O)NCCCCCCNCc6ccnc(-c7cc(C)ccn7)c6)cc5)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C45H52N4O3/c1-4-45(52)20-16-39-36-14-13-34-27-35(50)28-38(42(34)37(36)15-19-44(39,45)3)32-9-11-33(12-10-32)43(51)49-22-8-6-5-7-21-46-29-31-18-24-48-41(26-31)40-25-30(2)17-23-47-40/h1,9-12,17-18,23-28,36-37,39,46,50,52H,5-8,13-16,19-22,29H2,2-3H3,(H,49,51)/t36-,37+,39+,44+,45-/m1/s1
InChIKeyBRMKACARMHYDKU-ZKDKCOSOSA-N
XLogP8.13
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide 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

(8S,9S,11S,13S,14S,17S)-17-hydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-11-phenylmethoxy-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 134150995
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-2-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764532
(8S,9S,11S,13S,14S,17S)-11,17-dihydroxy-13-methyl-N-(2-methyl-3-pyridinyl)-17-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 134141987
2-[5-(3-ethyl-4-hydroxyphenyl)-1-oxo-indan-2-yl]-N-pyridin-2-ylmethyl-acetamide
CID 44452189
N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide
CID 10747298
2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 11647695
2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 53319853
N-[3-(5-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
CID 174210574
N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
CID 174212096
N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
CID 174212524
N-[3-(4-fluoro-2-pyridinyl)-3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
CID 174212594
N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
CID 91109422

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide?
The IUPAC name of 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide (CID 90941090) is 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide.
What is the SMILES notation for 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide?
The canonical SMILES for 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(C(=O)NCCCCCCNCc6ccnc(-c7cc(C)ccn7)c6)cc5)c4[C@H]3CC[C@@]21C.
What is the InChIKey of 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide?
The InChIKey is BRMKACARMHYDKU-ZKDKCOSOSA-N. The full InChI is InChI=1S/C45H52N4O3/c1-4-45(52)20-16-39-36-14-13-34-27-35(50)28-38(42(34)37(36)15-19-44(39,45)3)32-9-11-33(12-10-32)43(51)49-22-8-6-5-7-21-46-29-31-18-24-48-41(26-31)40-25-30(2)17-23-47-40/h1,9-12,17-18,23-28,36-37,39,46,50,52H,5-8,13-16,19-22,29H2,2-3H3,(H,49,51)/t36-,37+,39+,44+,45-/m1/s1.
What are the key properties of 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide?
4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide has a molecular weight of 696.94 g/mol, XLogP of 8.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide is sourced from PubChem (CID 90941090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).