(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C44H62FN3O3 — CID 71058042

IUPAC(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(F)c(CNC(=O)C34CCCC3C3CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)[C@]3(C)CC4)c2)cc1
InChIInChI=1S/C44H62FN3O3/c1-40(2)35-18-22-43(5)36(41(35,3)21-19-37(40)49)17-15-32-33-9-8-20-44(33,24-23-42(32,43)4)39(51)47-27-30-25-29(12-16-34(30)45)38(50)46-26-28-10-13-31(14-11-28)48(6)7/h10-14,16,25,32-33,35-37,49H,8-9,15,17-24,26-27H2,1-7H3,(H,46,50)(H,47,51)/t32?,33?,35?,36?,37?,41?,42-,43?,44?/m1/s1
InChIKeyMBXRUHFENDIRFN-OSCKJCOCSA-N
MW700.00 g/mol
LogP8.65
Rot. Bonds7

About (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 71058042) has the molecular formula C44H62FN3O3 and a molecular weight of 700.00 g/mol. Its IUPAC name is (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
PubChem CID71058042
Molecular FormulaC44H62FN3O3
Molecular Weight700.00 g/mol
Exact Mass699.48
IUPAC Name(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(F)c(CNC(=O)C34CCCC3C3CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)[C@]3(C)CC4)c2)cc1
InChIInChI=1S/C44H62FN3O3/c1-40(2)35-18-22-43(5)36(41(35,3)21-19-37(40)49)17-15-32-33-9-8-20-44(33,24-23-42(32,43)4)39(51)47-27-30-25-29(12-16-34(30)45)38(50)46-26-28-10-13-31(14-11-28)48(6)7/h10-14,16,25,32-33,35-37,49H,8-9,15,17-24,26-27H2,1-7H3,(H,46,50)(H,47,51)/t32?,33?,35?,36?,37?,41?,42-,43?,44?/m1/s1
InChIKeyMBXRUHFENDIRFN-OSCKJCOCSA-N
XLogP8.65
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.00
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 71058042) is (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is CN(C)c1ccc(CNC(=O)c2ccc(F)c(CNC(=O)C34CCCC3C3CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)[C@]3(C)CC4)c2)cc1.
What is the InChIKey of (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is MBXRUHFENDIRFN-OSCKJCOCSA-N. The full InChI is InChI=1S/C44H62FN3O3/c1-40(2)35-18-22-43(5)36(41(35,3)21-19-37(40)49)17-15-32-33-9-8-20-44(33,24-23-42(32,43)4)39(51)47-27-30-25-29(12-16-34(30)45)38(50)46-26-28-10-13-31(14-11-28)48(6)7/h10-14,16,25,32-33,35-37,49H,8-9,15,17-24,26-27H2,1-7H3,(H,46,50)(H,47,51)/t32?,33?,35?,36?,37?,41?,42-,43?,44?/m1/s1.
What are the key properties of (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?
(5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 700.00 g/mol, XLogP of 8.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 71058042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).