(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid

C33H44N2O2 — CID 71450558

IUPAC(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1
InChIKeyRKKANVCCOGLUFB-DAMQFFQQSA-N
MW500.73 g/mol
LogP7.60
Rot. Bonds5

About (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid

(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid (PubChem CID 71450558) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
PubChem CID71450558
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1
InChIKeyRKKANVCCOGLUFB-DAMQFFQQSA-N
XLogP7.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3S,8S,9S,10R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170356779
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170370516
(4R)-4-[(3R,10R,13R,17R)-10,13-dimethyl-3-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163520742
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
(8S,9S,10R,13R,14S,17R)-2-hydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20739529
3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 102247368
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-phenylpyrrolidin-1-yl]pentan-1-one
CID 169312301
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 169312697
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3R)-3-phenylpiperidin-1-yl]pentan-1-one
CID 169312644
5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 54000943
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-pyridin-2-ylpentan-1-one
CID 162495506
(4R)-4-[(5S,6R,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155073945

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid (CID 71450558) is (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
The InChIKey is RKKANVCCOGLUFB-DAMQFFQQSA-N. The full InChI is InChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1.
What are the key properties of (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid?
(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid has a molecular weight of 500.73 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid is sourced from PubChem (CID 71450558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).