[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate

C33H51N3O2 — CID 171517658

IUPAC[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate
SMILESCC(C)CCCCC1CCC2[C@]1(C)CCC1[C@@]2(N)CC=C2CC(OC(=O)CCC(C)(C#N)C#N)CC[C@@]21C
InChIInChI=1S/C33H51N3O2/c1-23(2)8-6-7-9-24-10-11-27-31(24,4)18-14-28-32(5)17-13-26(20-25(32)12-19-33(27,28)36)38-29(37)15-16-30(3,21-34)22-35/h12,23-24,26-28H,6-11,13-20,36H2,1-5H3/t24?,26?,27?,28?,31-,32+,33-/m1/s1
InChIKeyLSXRCOMLUMIQNH-FRDYVBEGSA-N
MW521.79 g/mol
LogP7.61
Rot. Bonds9

About [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate

[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate (PubChem CID 171517658) has the molecular formula C33H51N3O2 and a molecular weight of 521.79 g/mol. Its IUPAC name is [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate.

Molecular Properties

Compound Name[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate
PubChem CID171517658
Molecular FormulaC33H51N3O2
Molecular Weight521.79 g/mol
Exact Mass521.40
IUPAC Name[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate
SMILESCC(C)CCCCC1CCC2[C@]1(C)CCC1[C@@]2(N)CC=C2CC(OC(=O)CCC(C)(C#N)C#N)CC[C@@]21C
InChIInChI=1S/C33H51N3O2/c1-23(2)8-6-7-9-24-10-11-27-31(24,4)18-14-28-32(5)17-13-26(20-25(32)12-19-33(27,28)36)38-29(37)15-16-30(3,21-34)22-35/h12,23-24,26-28H,6-11,13-20,36H2,1-5H3/t24?,26?,27?,28?,31-,32+,33-/m1/s1
InChIKeyLSXRCOMLUMIQNH-FRDYVBEGSA-N
XLogP7.61
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate with MolForge

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Related Compounds

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
[(3S,9R,10R,13R,14R,17R)-8-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 1-azabicyclo[2.2.2]octane-3-carboxylate
CID 168884085
[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
CID 177154522
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-4-oxobutanoate
CID 166045562
3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine
CID 155199640
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[bis[2-(3-aminocyclobutyl)ethyl]amino]-5-oxopentanoate
CID 170112902
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
4-[[8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]pent-4-enal;N,N-diethylhydroxylamine;2-[2-(3-methyl-3-propylhex-5-enoxy)ethyl]pentan-1-ol;molecular hydrogen;yttrium
CID 164590734
4-O-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(4-nitrophenoxy)carbonyloxymethyl] butanedioate
CID 166979914
[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 88887236

Frequently Asked Questions

What is the IUPAC name of [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate?
The IUPAC name of [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate (CID 171517658) is [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate.
What is the SMILES notation for [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate?
The canonical SMILES for [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate is CC(C)CCCCC1CCC2[C@]1(C)CCC1[C@@]2(N)CC=C2CC(OC(=O)CCC(C)(C#N)C#N)CC[C@@]21C.
What is the InChIKey of [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate?
The InChIKey is LSXRCOMLUMIQNH-FRDYVBEGSA-N. The full InChI is InChI=1S/C33H51N3O2/c1-23(2)8-6-7-9-24-10-11-27-31(24,4)18-14-28-32(5)17-13-26(20-25(32)12-19-33(27,28)36)38-29(37)15-16-30(3,21-34)22-35/h12,23-24,26-28H,6-11,13-20,36H2,1-5H3/t24?,26?,27?,28?,31-,32+,33-/m1/s1.
What are the key properties of [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate?
[(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate has a molecular weight of 521.79 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,10R,13R)-8-amino-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4,4-dicyanopentanoate is sourced from PubChem (CID 171517658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).